郭文跃｜中国石油大学(华东)｜学者主页

2026

Linking coal carbon structure to pyrolysis tar yield and composition: Insights into the limitations of universal predictive models

Shucheng Liu, Delong Guo, Qi Chen, Wenyue Guo, Jun Zhang, Liang Zhao, Ming Zeng

Journal of the Energy Institute

2026

Structural evolution behaviors of oxide-supported metal nanoparticles: a brief review

Houyu Zhu, Dongyuan Liu, Xiaoxin Zhang, Chongchong Wu, Yaoyao Han, Haodong Jiang, Xiaoxiao Gong, Yuhua Chi, Wenyue Guo, Hao Ren

Physical Chemistry Chemical Physics

DOI

2025

A Density Functional Theory-Based Particle Swarm Optimization Investigation of Metal Sulfide Phases for Ni-Based Catalysts

Houyu Zhu, Xiaohan Li, Xiaoxin Zhang, Yucheng Fan, Xin Wang, Dongyuan Liu, Zhennan Liu, Xiaoxiao Gong, Wenyue Guo, Hao Ren

Nanomaterials

DOI

2025

Selective Catalytic Reduction of NO by NH3 and SOx Poisoning Mechanisms on Mn3O4 Catalysts: A Density Functional Investigation

Houyu Zhu, Zhennan Liu, Xiaoxin Zhang, Yucheng Fan, Xin Wang, Dongyuan Liu, Xiaohan Li, Xiaoxiao Gong, Wenyue Guo, Hao Ren

Catalysts

DOI

2025

Structural-property relationships of phenyl-based multifunctional hybrid ligand 2D MOFs (Ni-XnY4-n, where X, Y = NH, O, S): A theoretical study

Jingyuan Zhou, Wen Jie Zhao, Mingxiang Zhang, Aixinye Zhang, Hao Ren, Houyu Zhu, Yuhua Chi, Wenyue Guo

Applied Surface Science

DOI

2025

Unraveling hydrogen-induced reconstruction of Pd catalysts and their impact on the anthraquinone hydrogenation mechanism: a combined PSO–DFT study

Houyu Zhu, Xiaohan Li, Xiaoxin Zhang, Xin Wang, Zhennan Liu, Haocheng Xu, Haodong Jiang, Xiaoxiao Gong, Wenyue Guo, Hao Ren

Catalysis Science & Technology

DOI

2025

Enhanced CO Oxidation Via the Dynamic Formation of Single-Atom Active Site from Ceria-Supported Cu Cluster

Dongyuan Liu, Houyu Zhu, Xiaoxiao Gong, Wen Jie Zhao, Hao Ren, Wenyue Guo

Environmental science and engineering

DOI

2024

Boosting CO oxidation performance via reaction-induced single-atom active site: DFT and microkinetic investigation of a unified CO oxidation mechanism on Gd-doped ceria-supported copper catalysts

Dongyuan Liu, Houyu Zhu, Xiaoxiao Gong, Yucheng Fan, Zhennan Liu, Xiaohan Li, Xin Wang, Wen Jie Zhao, Hao Ren, Wenyue Guo

Journal of Rare Earths

DOI

2024

Controlled Synthesis and Phase Transition Mechanisms of Palladium Selenide: A First-Principles Study

Mingxiang Zhang, Aixinye Zhang, Hao Ren, Wenyue Guo, Feng Ding, Wen Jie Zhao

Precision Chemistry

DOI

2024

Evolutionary Pathways of T-Phase Transition Metal Dichalcogenides: A Comprehensive Study of PtxSey Clusters

Aixinye Zhang, Mingxiang Zhang, Tongying Han, Hang Su, Wenyue Guo, Hao Ren, Feng Ding, Wen Jie Zhao

ACS Applied Materials & Interfaces

DOI

2024

Density Functional Theory Study of Methanol Steam Reforming on Pt3Sn(111) and the Promotion Effect of a Surface Hydroxy Group

Ping He, Houyu Zhu, Qianyao Sun, Ming Li, Dongyuan Liu, Rui Li, Xiaoqing Lü, Wen Jie Zhao, Yuhua Chi, Hao Ren, Wenyue Guo

Nanomaterials

DOI

2024

Understanding and controlling the formation of single-atom site from supported Cu10 cluster by tuning CeO2 reducibility: Theoretical insight into the Gd-doping effect on electronic metal-support interaction

Dongyuan Liu, Houyu Zhu, Xiaoxiao Gong, Saifei Yuan, Hao Ma, Ping He, Yucheng Fan, Wen Jie Zhao, Hao Ren, Wenyue Guo

Journal of Colloid and Interface Science

DOI

2024

Exploration of molybdenum oxide precursors: a theoretical study of Mo x O y ( x = 1–10) clusters

Tongying Han, Mingxiang Zhang, Aixinye Zhang, Yuhua Chi, Wenyue Guo, Jia Li, Feng Ding, Wen Zhao

Physical Chemistry Chemical Physics

DOI

2023

Density Functional Theory Study of S-Edge Structures, Thiophene Adsorption, and Hydrodesulfurization Mechanisms on Triangular MoS2 Nanoclusters

Rui Li, Houyu Zhu, Dongyuan Liu, Ping He, Yucheng Fan, Wen Jie Zhao, Xiaoqing Lü, Yuhua Chi, Hao Ren, Yuan Pan, Yunqi Liu, Wenyue Guo

Catalysis Letters

DOI

2023

Fine-tuning channel structure and surface chemistry of stable bismuth-organic frameworks for efficient C2H4 purification through reversely trapping CO2 and C2H2

Chunlian Hao, Zhencui Ge, Rajamani Krishna, Hao Ren, Houyu Zhu, Yuhua Chi, Wen Jie Zhao, Xiuping Liu, Wenyue Guo

Chemical Engineering Journal

DOI

2023

New insights into the mechanism of reactive adsorption desulfurization on Ni/ZnO catalysts: Theoretical evidence showing the existence of interfacial sulfur transfer pathway and the essential role of hydrogen

Houyu Zhu, Naiyou Shi, Dongyuan Liu, Rui Li, Jinggang Yu, Qitang Ma, Tuya Li, Hao Ren, Yuan Pan, Yunqi Liu, Wenyue Guo

Petroleum Science

DOI

2023

Strain‐Tunable Photocatalytic Performance in Two‐Dimensional Janus In2S2X (X=Se,Te) Monolayer as Photocatalyst for CO2 Reduction

Zhengnan Chen, Yuhua Chi, Hao Ma, Saifei Yuan, Chunlian Hao, Hao Ren, Zhao We, Houyu Zhu, Wenyue Guo

ChemPhotoChem

DOI

2023

Two-dimensional metal–organic frameworks as bifunctional electrocatalysts for the oxygen evolution reaction and oxygen reduction reaction (OER/ORR): a theoretical study

Feifei Xu, Zhixiao Gao, Zhencui Ge, Hao Ma, Hao Ren, Houyu Zhu, Yuhua Chi, Wenyue Guo, Wen Zhao

Physical Chemistry Chemical Physics

DOI

2023

High solar-to-hydrogen efficiency in the novel derivatives of group-III trichalcogenides for photocatalytic water splitting: the effect of elemental composition

Hao Ma, Wen Zhao, Saifei Yuan, Hao Ren, Houyu Zhu, Yuhua Chi, Wenyue Guo

Journal of Materials Chemistry A

DOI

2023

Identifying magic-number structures of supported sub-nano Ni clusters and the influence of hydrogen coverage: a density functional theory based particle swarm optimization investigation

Qitang Ma, Houyu Zhu, Dongyuan Liu, Rui Li, Tuya Li, Hao Ren, Wen Jie Zhao, Yuan Pan, Yunqi Liu, Wenyue Guo

Catalysis Science & Technology

DOI

2022

低维金属催化剂在尾气处理中的应用综合研究型实验设计

匙玉华，陈正男，赵联明，朱后禹，任浩，赵文，郭文跃

《实验技术与管理》

2022

Doped single B atom on WS2 as a promising electrocatalyst

Beixi Xu, Chunlian Hao, Wenyue Guo

Journal of Physics Conference Series

DOI

2022

New Two-Dimensional WS2/ZrSi2N4 Heterostructure as photocatalyst for Water Splitting into Hydrogen

Hao Ma, Wenyue Guo

Journal of Physics Conference Series

DOI

2022

Janus MoSSe monolayer coordinated single B atom as an efficient catalyst for nitrogen reduction to ammonia

Saifei Yuan, Hao Ren, Houyu Zhu, Wenyue Guo

Journal of Physics Conference Series

DOI

2022

Effect of point defect-induced surface active sites of MoSi2N4 on performance of photocatalytic CO2 reduction

Yuhua Chi, Zhengnan Chen, Hao Ma, Saifei Yuan, Chunlian Hao, Hao Ren, Wen Jie Zhao, Houyu Zhu, Cuicui Ling, Wenyue Guo

Applied Catalysis A General

DOI

2022

Proximity Electronic Effect of Ni/Co Diatomic Sites for Synergistic Promotion of Electrocatalytic Oxygen Reduction and Hydrogen Evolution

Min Li, Houyu Zhu, Qing Min Yuan, Tuya Li, Minmin Wang, Peng Zhang, Yilin Zhao, Donglin Qin, Wenyue Guo, Bin Liu, Xuan Yang, Yunqi Liu, Yuan Pan

Advanced Functional Materials

DOI

2022

Synergy of Substrate Chemical Environments and Single-Atom Catalysts Promotes Catalytic Performance: Nitrogen Reduction on Chiral and Defected Carbon Nanotubes

Saifei Yuan, Guodong Meng, Dongyuan Liu, Wen Jie Zhao, Houyu Zhu, Yuhua Chi, Hao Ren, Wenyue Guo

ACS Applied Materials & Interfaces

DOI

2022

Effect of surface Se concentration on stability and electronic structure of monolayer Bi2O2Se

Zhencui Ge, Wen Jie Zhao, Saifei Yuan, Zhixiao Gao, Chunlian Hao, Hao Ma, Hao Ren, Wenyue Guo

Applied Surface Science

DOI

2022

Effect of vacancy concentration on the production selectivity of Janus In2S2X (X=Se, Te) monolayer heterojunction photocatalytic reduction of CO2

Zhengnan Chen, Yuhua Chi, Hao Ma, Saifei Yuan, Chunlian Hao, Hao Ren, Wen Jie Zhao, Houyu Zhu, Wenyue Guo

Physica E Low-dimensional Systems and Nanostructures

DOI

2022

Constructing C2H2 anchoring traps within MOF interpenetration nets as C2H2/CO2 and C2H2/C2H4 bifunctional separator

Chuanhai Jiang, Chunlian Hao, Xiaokang Wang, Hongyan Liu, Xiaofei Wei, Huakai Xu, Zhifei Wang, Yuguo Ouyang, Wenyue Guo, Fangna Dai, Daofeng Sun

Chemical Engineering Journal

DOI

2022

Enhancing the Photoinduced Interlayer Charge Transfer and Spatial Separation in Type-II Heterostructure of WS2 and Asymmetric Janus-MoSSe with Intrinsic Self-Build Electric Field

Hao Ma, Zhengjie Wang, Wen Jie Zhao, Hao Ren, Houyu Zhu, Yuhua Chi, Wenyue Guo

The Journal of Physical Chemistry Letters

DOI

2022

Enhancing the natural gas upgrading and acetylene extraction performance of stable zirconium-organic frameworks PCN-605 by ligand functionalization

Chunlian Hao, Houyu Zhu, Hao Ren, Yuhua Chi, Wen Jie Zhao, Xiuping Liu, Wenyue Guo

Journal of environmental chemical engineering

DOI

2022

Benzenehexol-based 2D MOF as high-performance electrocatalyst for oxygen reduction reaction

Zhixiao Gao, Hao Ma, Saifei Yuan, Hao Ren, Zhencui Ge, Houyu Zhu, Wenyue Guo, Feng Ding, Wen Jie Zhao

Applied Surface Science

DOI

2022

Chemical environment dependent Stabilities, electronic properties and diffusions behaviors of intrinsic point defects in novel Two-Dimensional MoSi2N4 monolayer

Hao Ma, Wen Jie Zhao, Qian Yun Zhang, Dongyuan Liu, Hao Ren, Houyu Zhu, Yuhua Chi, Feng Ding, Wenyue Guo

Applied Surface Science

DOI

2022

CO2-favored metal–organic frameworks SU-101(M) (M = Bi, In, Ga, and Al) with inverse and high selectivity of CO2 from C2H2 and C2H4

Chunlian Hao, Hao Ren, Houyu Zhu, Yuhua Chi, Wen Jie Zhao, Xiuping Liu, Wenyue Guo

Separation and Purification Technology

DOI

2022

Promotion effects of Ni-doping on H2S removal and ZnO initial sulfuration over ZnO nanowire by first-principle study

Tuya Li, Houyu Zhu, Zehua Yu, Naiyou Shi, Qitang Ma, Jinggang Yu, Hao Ren, Yuan Pan, Yunqi Liu, Wenyue Guo

Molecular Catalysis

DOI

2022

Improved nitrogen reduction activity of NbSe 2 tuned by edge chirality

Chen Zhou, Saifei Yuan, Wen Jie Zhao, Wenyue Guo, Hao Ren

RSC Advances

DOI

2021

Fe掺杂碳纳米管析氢活性的研究性实验设计

赵联明，徐静，朱后禹，付殿岭，匙玉华，郭文跃

《实验技术与管理》

DOI

2021

Atomically-dispersed NiN 4 –Cl active sites with axial Ni–Cl coordination for accelerating electrocatalytic hydrogen evolution

Min Li, Minmin Wang, Dongyuan Liu, Yuan Pan, Shoujie Liu, Kaian Sun, Yanju Chen, Houyu Zhu, Wenyue Guo, Yanpeng Li, Zhiming Cui, Bin Liu, Yunqi Liu, Chenguang Liu

Journal of Materials Chemistry A

DOI

2021

Understanding the oxygen-vacancy-related catalytic cycle for H2 oxidation on ceria-based SOFC anode and the promotion effect of lanthanide doping from theoretical perspectives

Dongyuan Liu, Houyu Zhu, Saifei Yuan, Naiyou Shi, Jinggang Yu, Tuya Li, Qitang Ma, Wen Jie Zhao, Hao Ren, Wenyue Guo

Applied Surface Science

DOI

2021

Construction of N-doped carbon frames anchored with Co single atoms and Co nanoparticles as robust electrocatalyst for hydrogen evolution in the entire pH range

Minmin Wang, Min Li, Yilin Zhao, Naiyou Shi, Hui Zhang, Yuxue Zhao, Yaru Zhang, Haoran Zhang, Wenhong Wang, Kaian Sun, Yuan Pan, Shoujie Liu, Houyu Zhu, Wenyue Guo, Yanpeng Li, Yunqi Liu, Chenguang Liu

Journal of Energy Chemistry

DOI

2021

How can the Dual‐atom Catalyst FeCo–NC Surpass Single‐atom Catalysts Fe–NC/Co–NC in CO2RR? – CO Intermediate Assisted Promotion via a Synergistic Effect

Shoufu Cao, Sainan Zhou, Hongyu Chen, Shuxian Wei, Siyuan Liu, Xiaojing Lin, Xiaodong Chen, Zhaojie Wang, Wenyue Guo, Xiaoqing Lü

Energy & environment materials

DOI

2021

Highly efficient photocatalytic reduction of nitrogen into ammonia by single Ru atom catalyst supported by BeO monolayer

Saifei Yuan, Beixi Xu, Shujuan Li, Wenbiao Zhu, Shulai Lei, Wenyue Guo, Hao Ren

Chinese Chemical Letters

DOI

2021

Can N, S Cocoordination Promote Single Atom Catalyst Performance in CO2RR? Fe‐N2S2 Porphyrin versus Fe‐N4 Porphyrin

Shoufu Cao, Shuxian Wei, Xiaofei Wei, Sainan Zhou, Hongyu Chen, Yuying Hu, Zhaojie Wang, Siyuan Liu, Wenyue Guo, Xiaoqing Lü

Small

DOI

2021

Reconstructed edges of T phase transition metal dichalcogenides

Hao Ma, Wen Jie Zhao, Saifei Yuan, Hao Ren, Houyu Zhu, Huifang Ma, Feng Ding, Wenyue Guo

Materials Today Physics

DOI

2021

Back Cover: One‐step Ethylene Purification from an Acetylene/Ethylene/Ethane Ternary Mixture by Cyclopentadiene Cobalt‐Functionalized Metal–Organic Frameworks (Angew. Chem. Int. Ed. 20/2021)

Yutong Wang, Chunlian Hao, Weidong Fan, Mingyue Fu, Xiaokang Wang, Zhikun Wang, Lei Zhu, Yue Li, Xiaoqing Lü, Fangna Dai, Zixi Kang, Rongming Wang, Wenyue Guo, Songqing Hu, Daofeng Sun

Angewandte Chemie International Edition

DOI

2021

Rücktitelbild: One‐step Ethylene Purification from an Acetylene/Ethylene/Ethane Ternary Mixture by Cyclopentadiene Cobalt‐Functionalized Metal–Organic Frameworks (Angew. Chem. 20/2021)

Yutong Wang, Chunlian Hao, Weidong Fan, Mingyue Fu, Xiaokang Wang, Zhikun Wang, Lei Zhu, Yue Li, Xiaoqing Lü, Fangna Dai, Zixi Kang, Rongming Wang, Wenyue Guo, Songqing Hu, Daofeng Sun

Angewandte Chemie

DOI

2021

ZnO monolayer supported single atom catalysts for efficient nitrogen electroreduction to ammonia

Saifei Yuan, Hao Ren, Guodong Meng, Wen Jie Zhao, Houyu Zhu, Wenyue Guo

Applied Surface Science

DOI

2021

One‐step Ethylene Purification from an Acetylene/Ethylene/Ethane Ternary Mixture by Cyclopentadiene Cobalt‐Functionalized Metal–Organic Frameworks

Yutong Wang, Chunlian Hao, Weidong Fan, Mingyue Fu, Xiaokang Wang, Zhikun Wang, Lei Zhu, Yue Li, Xiaoqing Lü, Fangna Dai, Zixi Kang, Rongming Wang, Wenyue Guo, Songqing Hu, Daofeng Sun

Angewandte Chemie

DOI

2021

Structural insights of catalytic intermediates in dialumene based CO2 capture: Evidences from theoretical resonance Raman spectra

Baoling Tian, Shujuan Li, Shulai Lei, Liangxu Lin, Wenyue Guo, Hao Ren

Chinese Chemical Letters

DOI

2021

Solar-driven self-powered alkaline seawater electrolysis via multifunctional earth-abundant heterostructures

Yuhan Wu, Zhengnan Tian, Saifei Yuan, Ziyuan Qi, Yiran Feng, Yifei Wang, Rong Huang, Yinlan Zhao, Jianhui Sun, Jianhui Sun, Wen Jie Zhao, Wenyue Guo, Jinglan Feng, Jingyu Sun, Jingyu Sun

Chemical Engineering Journal

DOI

2020

不同官能团对钙钛矿太阳电池的钝化效果（英文）

谢江生，严克友，朱后禹，李桂霞，王晗，朱和鹏，杭鹏杰，赵生合，郭文跃，叶代启，邵磊，管鑫，魏涛，余学功，许建斌

Science Bulletin

2020

基于深层原油物性模拟的分子力场优选及验证

张英男，李汝传，于顺昌，郭牧之，燕友果，郭文跃，张军

《中国石油大学学报(自然科学版)》

2020

Density functional theory study of thiophene desulfurization and conversion of desulfurization products on the Ni(111) surface and Ni 55 cluster: implication for the mechanism of reactive adsorption desulfurization over Ni/ZnO catalysts

Houyu Zhu, Xin Li, Naiyou Shi, Xuefei Ding, Zehua Yu, Wen Jie Zhao, Hao Ren, Yuan Pan, Yunqi Liu, Wenyue Guo

Catalysis Science & Technology

DOI

2020

Mechanistic Insights into the Hydrogen Oxidation Reaction on PtNi Alloys in Alkaline Media: A First-Principles Investigation

Lianming Zhao, Haijun Liu, Yonghui Liu, Xiaonan Han, Jing Xu, Wei Xing, Wenyue Guo

ACS Applied Materials & Interfaces

DOI

2020

Single transition metal atoms on nitrogen-doped carbon for CO2 electrocatalytic reduction: CO production or further CO reduction?

Chen Guo, Tian Zhang, Xiongyi Liang, Xiangxuan Deng, Wenyue Guo, Zhaojie Wang, Xiaoqing Lü, Chi‐Man Lawrence Wu

Applied Surface Science

DOI

2020

Theoretical investigation on H2 oxidation mechanisms over pristine and Sm-doped CeO2(1 1 1) surfaces

Houyu Zhu, Yongchun Hou, Hao Ren, Dongyuan Liu, Xin Li, Lianming Zhao, Yuhua Chi, Wenyue Guo

Applied Surface Science

DOI

2020

Adsorption and dehydrogenation of C 2 –C 6 n -alkanes over a Pt catalyst: a theoretical study on the size effects of alkane molecules and Pt substrates

Xuefei Ding, Houyu Zhu, Hao Ren, Dongyuan Liu, Zehua Yu, Naiyou Shi, Wenyue Guo

Physical Chemistry Chemical Physics

DOI

2020

Mechanisms into Hydrogen Purification in a Graphene-like Carbon Nitride Separation Membrane

Qi HOU, Maohuai Wang, Sen Liu, Hongbin DONG, Wenyue Guo, Xiaoqing Lü

Journal of Inorganic Materials

DOI

2019

哌啶在MoP表面C—N键断裂反应实验设计

朱后禹，匙玉华，赵联明，徐静，郭文跃

《实验室研究与探索》

2019

Metal–organic framework templated Pd/CeO 2 @N-doped carbon for low-temperature CO oxidation

Weidong Fan, Dongyuan Liu, Xia Wang, Xiuping Liu, Dongwei Cao, Lili Fan, Zhaodi Huang, Wenyue Guo, Daofeng Sun

Nanoscale Advances

DOI

2019

Unraveling the Active Site and Mechanism for C–S Bond Activation in Alumina-Supported Pt Catalysts: Ab Initio Insights into Catalytic Desulfurization

Houyu Zhu, Yanchen Yu, Guixia Li, Xiaoqing Lü, Dongyuan Liu, Xuefei Ding, Lianming Zhao, Yuhua Chi, Wenyue Guo

The Journal of Physical Chemistry C

DOI

2019

Strain-controlled carbon nitride: A continuously tunable membrane for gas separation

Maohuai Wang, Zhaojie Wang, Sainan Zhou, Jiahui Wang, Siyuan Liu, Shuxian Wei, Wenyue Guo, Xiaoqing Lü

Applied Surface Science

DOI

2019

Penta-graphene as a promising controllable CO2 capture and separation material in an electric field

Maohuai Wang, Zhongyang Zhang, Yongqing Gong, Sainan Zhou, Jiahui Wang, Zhaojie Wang, Shuxian Wei, Wenyue Guo, Xiaoqing Lü

Applied Surface Science

DOI

2019

Electrochemical CO2 Reduction to C1 Products on Single Nickel/Cobalt/Iron‐Doped Graphitic Carbon Nitride: A DFT Study

Chen Guo, Tian Zhang, Xiangxuan Deng, Xiongyi Liang, Wenyue Guo, Xiaoqing Lü, Chi‐Man Lawrence Wu

ChemSusChem

DOI

2019

Theoretical Investigation on Denitrification Mechanism of Piperidine: Effects of Methylation Versus Protonation on C–N Bond Activation

Houyu Zhu, Guixia Li, Yongqing Gong, Xin Li, Xuefei Ding, Xiaoqing Lü, Lianming Zhao, Yuhua Chi, Wenyue Guo

Catalysis Letters

DOI

2019

Nanoporous Boron Nitride Membranes for Helium Separation

Sainan Zhou, Zhaojie Wang, Maohuai Wang, Jiahui Wang, Shuxian Wei, Wenyue Guo, Xiaoqing Lü

ACS Applied Nano Materials

DOI

2019

Enhancing hydrogen evolution activity by doping and tuning the curvature of manganese-embedded carbon nanotubes

Haijun Liu, Lianming Zhao, Yonghui Liu, Jing Xu, Houyu Zhu, Wenyue Guo

Catalysis Science & Technology

DOI

2018

噻吩在MoP表面的加氢脱硫反应实验设计

朱后禹，徐静，匙玉华，赵联明，郭文跃

《实验技术与管理》

2018

Impact of diverse active sites on MoS2 catalyst: Competition on active site formation and selectivity of thiophene hydrodesulfurization reaction

Chen Guo, Tian Zhang, Mang Niu, Shoufu Cao, Shuxian Wei, Zhaojie Wang, Wenyue Guo, Xiaoqing Lü, Chi‐Man Lawrence Wu

Molecular Catalysis

DOI

2018

General Nondestructive Passivation by 4‐Fluoroaniline for Perovskite Solar Cells with Improved Performance and Stability

Shenghe Zhao, Jiangsheng Xie, Guanghui Cheng, Yuren Xiang, Houyu Zhu, Wenyue Guo, Han Wang, Minchao Qin, Xinhui Lu, Junle Qu, Jiannong Wang, Jianbin Xu, Keyou Yan

Small

DOI

2018

Density Functional Study of Hydrogen Evolution on Cobalt-Embedded Carbon Nanotubes: Effects of Doping and Surface Curvature

Lianming Zhao, Sheng Lai Guo, Haijun Liu, Houyu Zhu, Saifei Yuan, Wenyue Guo

ACS Applied Nano Materials

DOI

2018

CO2 capture and separation over N2 and CH4 in nanoporous MFM-300(In, Al, Ga, and In-3N): Insight from GCMC simulations

Zhonghua Wu, Shuxian Wei, Maohuai Wang, Sainan Zhou, Jiahui Wang, Zhaojie Wang, Wenyue Guo, Xiaoqing Lü

Journal of CO2 Utilization

DOI

2018

First principles study of the Ag nanoclusters adsorption effect on the photocatalytic properties of AgBr(1 1 0) surface

Yuhua Chi, Lianming Zhao, Xue Li, Houyu Zhu, Wenyue Guo

Applied Surface Science

DOI

2018

An anionic metal–organic framework: metathesis of zinc( ii ) with copper( ii ) for efficient C 3 /C 2 hydrocarbon and organic dye separation

Xiuping Liu, Chunlian Hao, Jing Li, Yutong Wang, Yongchun Hou, Xue Li, Lianming Zhao, Houyu Zhu, Wenyue Guo

Inorganic Chemistry Frontiers

DOI

2018

A fluorine-functionalized microporous In-MOF with high physicochemical stability for light hydrocarbon storage and separation

Weidong Fan, Xiuping Liu, Xia Wang, Yue Li, Chengyong Xing, Yutong Wang, Wenyue Guo, Liangliang Zhang, Daofeng Sun

Inorganic Chemistry Frontiers

DOI

2018

Enhancing light hydrocarbon storage and separation through introducing Lewis basic nitrogen sites within a carboxylate-decorated copper–organic framework

Xiuping Liu, Weidong Fan, Minghui Zhang, Guixia Li, Haijun Liu, Daofeng Sun, Lianming Zhao, Houyu Zhu, Wenyue Guo

Materials Chemistry Frontiers

DOI

2018

Tuning the catalytic activity of colloidal noble metal nanocrystals by using differently charged surfactants

Jinhui Hu, Hua Mi, Nianxi Wang, Houyu Zhu, Wenyue Guo, S. R. Zhang, Feng Shi, Zhibin Lei, Zong‐Huai Liu, Ruibin Jiang

Nanoscale

DOI

2017

Effect of alloying on the catalytic properties of Pt–Ni bimetallic subnanoclusters: a theoretical investigation

Yuhua Chi, Lianming Zhao, Houyu Zhu, Wenyue Guo

Theoretical Chemistry Accounts

DOI

2017

Promising monolayer membranes for CO2/N2/CH4 separation: Graphdiynes modified respectively with hydrogen, fluorine, and oxygen atoms

Lianming Zhao, Pengpeng Sang, Sheng Lai Guo, Xiuping Liu, Jing Li, Houyu Zhu, Wenyue Guo

Applied Surface Science

DOI

2017

Excellent membranes for hydrogen purification: Dumbbell-shaped porous γ-graphynes

Pengpeng Sang, Lianming Zhao, Jing Xu, Zemin Shi, Sheng Guo, Yanchen Yu, Houyu Zhu, Zifeng Yan, Wenyue Guo

International Journal of Hydrogen Energy

DOI

2017

Insight into thiophene hydrodesulfurization on clean and S-modified MoP(010): a periodic density functional theory study

Guixia Li, Lianming Zhao, Houyu Zhu, Xiuping Liu, Huifang Ma, Yanchen Yu, Wenyue Guo

Physical Chemistry Chemical Physics

DOI

2016

MoP(001)表面苯胺C―N键断裂机理

李邵仁，鲁效庆，朱后禹，郭文跃

《物理化学学报》

2016

第一性原理研究HC（NH2）2PbI3钙钛矿（三方相VS六方相）的结构及光电特性

赵兹罡，鲁效庆，李可，魏淑贤，刘学锋，牛恺，郭文跃

《化学学报》

2016

Theoretical investigation of the reaction of ethanol with ground-state Co+(3F)

Fengyun Zhang, Hongguang Sui, Lianming Zhao, Ya-Hui Guo, Li Qun Tang, Wenyue Guo

Theoretical Chemistry Accounts

DOI

2016

Theoretical design of push-pull porphyrin dyes with π-bridge modification for dye-sensitized solar cells

Yahui Guo, Xiaoqing Lü, Guixia Li, Lianming Zhao, Shuxian Wei, Wenyue Guo

Journal of Photochemistry and Photobiology A Chemistry

DOI

2016

Effect of alloying on the stabilities and catalytic properties of Pt–Au bimetallic subnanoclusters: a theoretical investigation

Yuhua Chi, Lianming Zhao, Xiaoqing Lü, Changhua An, Wenyue Guo, Chi‐Man Lawrence Wu

Journal of Nanoparticle Research

DOI

2016

Effect of alloying on the stabilities and catalytic properties of Ag–Au bimetallic subnanoclusters: a theoretical investigation

Yuhua Chi, Lianming Zhao, Xiaoqing Lü, Changhua An, Wenyue Guo, Chi‐Man Lawrence Wu

Journal of Materials Science

DOI

2016

A NbO-type copper metal–organic framework decorated with carboxylate groups exhibiting highly selective CO 2 adsorption and separation of organic dyes

Xiuping Liu, Zhenyu Xiao, Jing Xu, Wenbin Xu, Pengpeng Sang, Lianming Zhao, Houyu Zhu, Daofeng Sun, Wenyue Guo

Journal of Materials Chemistry A

DOI

2016

First-principles insight into the photoelectronic properties of Ge-based perovskites

Xiaoqing Lü, Zigang Zhao, Ke Li, Zhaoxiang Han, Shuxian Wei, Chen Guo, Sainan Zhou, Zhonghua Wu, Wenyue Guo, Chi‐Man Lawrence Wu

RSC Advances

DOI

2016

Density functional theory study of hydrogenation of S to H 2 S on Pt–Pd alloy surfaces

Yunjie Liu, Wenyue Guo, Xiaoqing Lü, Wei Lin Gao, Guixia Li, Yahui Guo, Jun Zhu, Lanzhong Hao

RSC Advances

DOI

2015

量子点敏化太阳能电池制备、组装与测试——新能源专业综合研究型实验

杨广武，孙笑宇，郭文跃

《实验技术与管理》

2015

Methanol oxidation on Ru(0001) for direct methanol fuel cells: analysis of the competitive reaction mechanism

Xiaoqing Lü, Weili Wang, Zhigang Deng, Houyu Zhu, Shuxian Wei, Siu‐Pang Ng, Wenyue Guo, Chi‐Man Lawrence Wu

RSC Advances

DOI

2015

Insight into the Reaction Mechanisms of Methanol on PtRu/Pt(111): A Density Functional Study

Qiuyue Ding, Wenbin Xu, Pengpeng Sang, Jing Xu, Lianming Zhao, Xiaoli He, Wenyue Guo

Applied Surface Science

DOI

2015

The effect of a silica support: a density functional theory study of the C-H bond activation of ethane on a nickel oxide cluster

Xufeng Lin, Yanyan Xi, David Lee Phillips, Wenyue Guo

Journal of Physical Organic Chemistry

DOI

2015

Theoretical Investigation of the Methanol Decomposition by Fe+ and Fe(C2H4)+: A π-Type Ligand Effect

Hongguang Sui, Fengyun Zhang, Fei Hou, Lianming Zhao, Wenyue Guo, Jun Ping Yao

The Journal of Physical Chemistry A

DOI

2015

Effect of Modified Metal Center in Ligand for CO2 Capture in Novel Zr-Based Porphyrinic Metal–Organic Frameworks: A Computational Investigation

Wenbin Xu, Qiuyue Ding, Pengpeng Sang, Jing Xu, Zemin Shi, Lianming Zhao, Yuhua Chi, Wenyue Guo

The Journal of Physical Chemistry C

DOI

2015

The Oxidation of Methanol on PtRu(111): A Periodic Density Functional Theory Investigation

Lianming Zhao, Shengping Wang, Qiuyue Ding, Wenbin Xu, Pengpeng Sang, Yuhua Chi, Xiaoqing Lü, Wenyue Guo

The Journal of Physical Chemistry C

DOI

2015

The properties of the bonding between CO and ZIF-8 structures: a density functional theory study

Haifeng Wang, Lianming Zhao, Wenbin Xu, Shengping Wang, Qiuyue Ding, Xiaoqing Lü, Wenyue Guo

Theoretical Chemistry Accounts

DOI

2015

The ligand effect on the selective C–H versus C–C bond activation of propane by NiBr+: a theoretical study

Lianming Zhao, Qiuyue Ding, Wenbin Xu, Pengpeng Sang, Xiaoli He, Zemin Shi, Yuhua Chi, Xiaoqing Lü, Wenyue Guo

Theoretical Chemistry Accounts

DOI

2015

High-performance n-MoS 2 /i-SiO 2 /p-Si heterojunction solar cells

Lanzhong Hao, Wei Gao, Y. J. Liu, Zhongying Han, Qingzhong Xue, Wenyue Guo, Jing Zhu, Yanrong Li

Nanoscale

DOI

2015

Strategies to enhance CO 2 capture and separation based on engineering absorbent materials

Xiaoqing Lü, Dongliang Jin, Shuxian Wei, Zhaojie Wang, Changhua An, Wenyue Guo

Journal of Materials Chemistry A

DOI

2015

Porous barium–organic frameworks with highly efficient catalytic capacity and fluorescence sensing ability

Fuling Liu, Yuwen Xu, Lianming Zhao, Liangliang Zhang, Wenyue Guo, Rongming Wang, Daofeng Sun

Journal of Materials Chemistry A

DOI

2015

Initial reduction of CO 2 on perfect and O-defective CeO 2 (111) surfaces: towards CO or COOH?

Xiaoqing Lü, Weili Wang, Shuxian Wei, Chen Guo, Yang Shao, Mingmin Zhang, Zhigang Deng, Houyu Zhu, Wenyue Guo

RSC Advances

DOI

2015

Effect of the functionalized π-bridge on porphyrin sensitizers for dye-sensitized solar cells: an in-depth analysis of electronic structure, spectrum, excitation, and intramolecular electron transfer

Xiaoqing Lü, Yang Shao, Shuxian Wei, Zigang Zhao, Ke Li, Chen Guo, Weili Wang, Mingmin Zhang, Wenyue Guo

Journal of Materials Chemistry C

DOI

2015

CO tolerance of a Pt 3 Sn(111) catalyst in ethanol decomposition

Xiaoqing Lü, Zhigang Deng, Shuxian Wei, Qing Zhu, Weili Wang, Wenyue Guo, Chi‐Man Lawrence Wu

Catalysis Science & Technology

DOI

2015

Effects of subnanometer silver clusters on the AgBr(110) photocatalyst surface: a theoretical investigation

Yuhua Chi, Lianming Zhao, Xiaoqing Lü, Changhua An, Wenyue Guo, Yunqi Liu, Chi‐Man Lawrence Wu

Catalysis Science & Technology

DOI

2014

Competitive adsorption of a binary CO 2 –CH 4 mixture in nanoporous carbons: effects of edge-functionalization

Xiaoqing Lü, Dongliang Jin, Shuxian Wei, Mingmin Zhang, Qing Zhu, Xiaofan Shi, Zhigang Deng, Wenyue Guo, Wenzhong Shen

Nanoscale

DOI

2014

A Reaction Mechanism of Methane Coupling on a Silica-Supported Single-Site Tantalum Catalyst

Xufeng Lin, Yanyan Xi, Guodong Zhang, David Lee Phillips, Wenyue Guo

Organometallics

DOI

2014

Investigation of the effect of pore size on gas uptake in two fsc metal–organic frameworks

Rongming Wang, Qing-Guo Meng, Liangliang Zhang, Haifeng Wang, Fangna Dai, Wenyue Guo, Lianming Zhao, Daofeng Sun

Chemical Communications

DOI

2014

Effects of atomic Ag on AgBr photocatalyst surfaces: a theoretical survey

Yuhua Chi, Lianming Zhao, Xiaoqing Lü, Wenyue Guo, Yunqi Liu, Chi‐Man Lawrence Wu

RSC Advances

DOI

2013

Facile aqueous synthesis of β-AgI nanoplates as efficient visible-light-responsive photocatalyst

Wen Jun Jiang, Changhua An, Junxue Liu, Shutao Wang, Lianming Zhao, Wenyue Guo, Jinxiang Liu

Dalton Transactions

DOI

2013

Reactivity of ethanol with ground state Ni+(2D) in the gas phase: A density functional study

Fengyun Zhang, Lianming Zhao, Hongguang Sui, Xiaoqing Lü, Guangwu Yang, Yahui Guo, Wenyue Guo, Qingtao Fu

Computational and Theoretical Chemistry

DOI

2013

The Competitive O–H versus C–H Bond Activation of Ethanol and Methanol by VO2+ in Gas Phase: A DFT Study

Lianming Zhao, Min Tan, Juan Chen, Qiuyue Ding, Xiaoqing Lü, Yuhua Chi, Guangwu Yang, Wenyue Guo, Qingtao Fu

The Journal of Physical Chemistry A

DOI

2013

Seed free and low temperature growth of ZnO nanowires in mesoporous TiO2 film for dye-sensitized solar cells with enhanced photovoltaic performance

Guangwu Yang, Chengcheng Miao, Zhongheng Bu, Qing Wang, Wenyue Guo

Journal of Power Sources

DOI

2013

Enhanced photovoltaic performance of dye-sensitized solar cells based on ZnO microrod array/TiO2 nanoparticle hybrid films

Guangwu Yang, Qing Wang, Chengcheng Miao, Zhongheng Bu, Wenyue Guo

Journal of Materials Chemistry A

DOI

2012

Hydrothermal growth of low-density ZnO microrod arrays on nonseeded FTO substrates

Guangwu Yang, Baoli Wang, Wenyue Guo, Qing Wang, Yanmin Liu, Chengcheng Miao, Zhongheng Bu

Materials Letters

DOI

2012

Liquid crystalline phase synthesis of nanoporous MnO2 thin film arrays as an electrode material for electrochemical capacitors

Guangwu Yang, Baoli Wang, Wenyue Guo, Zhongheng Bu, Chengcheng Miao, Tong Xue, Hu‐Lin Li

Materials Research Bulletin

DOI

2012

Effects of deposition temperature and annealing temperature on the morphology and electrochemical capacitance of Ni(OH)2 thin films

Guangwu Yang, Yunqiang Wu, Baoli Wang, Wenyue Guo, Zhaoyan Ren, Zhongheng Bu, Chengcheng Miao, Hu‐Lin Li

Journal of Solid State Electrochemistry

DOI

2012

On the Gas-Phase Co+-Mediated Oxidation of Ethane by N2O: A Mechanistic Study

Lianming Zhao, Xiaoqing Lü, Yuanyuan Li, Juan Chen, Wenyue Guo

The Journal of Physical Chemistry A

DOI

2012

Note: Laser-induced acoustic desorption/synchrotron vacuum ultraviolet photoionization mass spectrometry for analysis of fragile compounds and heavy oils

Liangyuan Jia, Junjie Weng, Zhongyue Zhou, Fei Qi, Wenyue Guo, Lianming Zhao, Juan Chen

Review of Scientific Instruments

DOI

2011

Density Functional Theory Study of the Adsorption and Desulfurization of Thiophene and Its Hydrogenated Derivatives on Pt(111): Implication for the Mechanism of Hydrodesulfurization over Noble Metal Catalysts

Houyu Zhu, Wenyue Guo, Ming Li, Lianming Zhao, Shaoren Li, Yang Li, Xiaoqing Lü, Honghong Shan

ACS Catalysis

DOI

2009

Cr+与甲胺反应脱CrH的气相机理研究

王标，鲁效庆，郭文跃

《化工科技市场》

2008

Gas-Phase Reactions of Co+with Ethylamine: A Theoretical Approach to the Reaction Mechanisms of Transition Metal Ions with Primary Amines

Xiaoqing Lü, Wenyue Guo, Tianfang Yang, Lianming Zhao, Senchang Du, Ling Wang, Honghong Shan

The Journal of Physical Chemistry A

DOI

2006

C3H7/NH2/Fe+体系反应活性的密度泛函研究

姚海田，袁涛，赵联明，郭文跃

《中国石油大学学报(自然科学版)》

2003

利用激光解聚—质谱研究渣油的化学结构

胡松青，魏昂，郭文跃，杨渭

《油气田地面工程》

2003

激光光斑面积对多光子电离离子产量的影响

郭文跃，胡松青

《中国石油大学学报(自然科学版)》

2003

丁酮分子的多光子电离离解机理

郭文跃，胡松青，方黎，张冰，张树东，蔡继业

《原子与分子物理学报》

1999

丁酮分子3d态的共振增强多光子电离

郭文跃，方黎，张冰，张树东，蔡继业

《物理化学学报》

1999

碘乙烷分子共振增强多光子电离飞行时间的质谱研究

章莲蒂，魏杰，方黎，张树东，郭文跃，张冰，蔡继业

《中国激光》

1999

碘代烷烃在532nm激光作用下多光子电离解离机理

章莲蒂，魏杰，方黎，姜芸芸，张树东，郭文跃，张柏林，张冰，蔡继业

《化学学报》

1999

用气室法研究分子反应动力学的新进展

张柏林，魏杰，郭文跃，张树东，章莲蒂，方黎，张冰，蔡继业

《原子与分子物理学报》

1999

碘乙烷在532nm激光作用下多光子电离解离机理

章莲蒂，魏杰，方黎，姜芸芸，张树东，郭文跃，张柏林，张冰，蔡继业

《原子与分子物理学报》

1999

激光强度的时间和空间分布对多光子过程的影响

郭文跃，袁仁民，张树东，方黎，魏杰，章莲蒂，张柏林，蔡继业

《中国激光》

1998

乙胺分子的多光子电离过程质谱研究

魏杰，方黎，张冰，郭文跃，章莲蒂，张树东，蔡继业

《光学学报》

1998

二乙胺分子的多光子电离：“梯转换”过程

魏杰，方黎，章莲蒂，郭文跃，张树东，姜芸芸，蔡继业

《物理化学学报》

1998

丙酮分子的分质量共振多光子电离光谱及多光子电离-离解机理研究

郭文跃，方黎，张冰，魏杰，张树东，章莲蒂，赵亚萍，蔡继业

《光学学报》

1998

三乙胺分子的共振增强多光子电离解离通道研究

张树东，方黎，郭文跃，魏杰，章莲蒂，张冰，蔡继业

《量子电子学报》

1998

CH3I在532nm及455.5nm激光作用下多光子电离研究

章莲蒂，魏杰，方黎，姜芸芸，张树东，郭文跃，张冰，蔡继业

《量子电子学报》

1998

用可见激光研究丙胺分子的多光子电离

魏杰，章莲蒂，方黎，姜芸芸，郭文跃，张树东，蔡继业

《量子电子学报》

1998

丙酮和丙醛分子的多光子电离碎片化机理

郭文跃，张树东，方黎，魏杰，章莲蒂，蔡继业

《量子电子学报》

1998

氯代苯分子3d Rydberg态的共振多光子电离光谱研究

张树东，郭文跃，方黎，魏杰，章莲蒂，赵亚萍，姜芸芸，张冰，蔡继业

《原子与分子物理学报》

1998

CH3I分子在440-510nm激光作用下多光子电离

章莲蒂，张冰，方黎，魏杰，郭文跃，张树东，蔡继业

《物理学报》

1997

乙胺和二甲胺分子（nN,3s）里德堡态共振的多光子电离

魏杰，张冰，方黎，郭文跃，章莲蒂，张树东，蔡继业

《物理化学学报》

1997

三乙胺分子共振多光子电离及解离机理

郭文跃，方黎，张冰，魏杰，张树东，章莲蒂，柳晓军，蔡继业

《量子电子学报》

1997

甲胺分子共振增强多光子电离的波长依赖性

方黎，张冰，柳晓军，郭文跃，魏杰，蔡继业

《光学学报》

1997

多光子过程的光强指数研究

郭文跃，魏杰，张冰，方黎，蔡继业

《量子电子学报》

1996

甲胺分子多光子电离质谱研究

柳晓军，张冰，方黎，郭文跃，周金刚，蔡继业，路轶群，周士康

《物理化学学报》

精选作品

期刊论文

Linking coal carbon structure to pyrolysis tar yield and composition: Insights into the limitations of universal predictive models

Structural evolution behaviors of oxide-supported metal nanoparticles: a brief review

A Density Functional Theory-Based Particle Swarm Optimization Investigation of Metal Sulfide Phases for Ni-Based Catalysts

Selective Catalytic Reduction of NO by NH3 and SOx Poisoning Mechanisms on Mn3O4 Catalysts: A Density Functional Investigation

Structural-property relationships of phenyl-based multifunctional hybrid ligand 2D MOFs (Ni-XnY4-n, where X, Y = NH, O, S): A theoretical study

Unraveling hydrogen-induced reconstruction of Pd catalysts and their impact on the anthraquinone hydrogenation mechanism: a combined PSO–DFT study

Enhanced CO Oxidation Via the Dynamic Formation of Single-Atom Active Site from Ceria-Supported Cu Cluster

Boosting CO oxidation performance via reaction-induced single-atom active site: DFT and microkinetic investigation of a unified CO oxidation mechanism on Gd-doped ceria-supported copper catalysts

Controlled Synthesis and Phase Transition Mechanisms of Palladium Selenide: A First-Principles Study

Evolutionary Pathways of T-Phase Transition Metal Dichalcogenides: A Comprehensive Study of PtxSey Clusters

Density Functional Theory Study of Methanol Steam Reforming on Pt3Sn(111) and the Promotion Effect of a Surface Hydroxy Group

Understanding and controlling the formation of single-atom site from supported Cu10 cluster by tuning CeO2 reducibility: Theoretical insight into the Gd-doping effect on electronic metal-support interaction

Exploration of molybdenum oxide precursors: a theoretical study of Mo x O y ( x = 1–10) clusters

Density Functional Theory Study of S-Edge Structures, Thiophene Adsorption, and Hydrodesulfurization Mechanisms on Triangular MoS2 Nanoclusters

Fine-tuning channel structure and surface chemistry of stable bismuth-organic frameworks for efficient C2H4 purification through reversely trapping CO2 and C2H2

New insights into the mechanism of reactive adsorption desulfurization on Ni/ZnO catalysts: Theoretical evidence showing the existence of interfacial sulfur transfer pathway and the essential role of hydrogen

Strain‐Tunable Photocatalytic Performance in Two‐Dimensional Janus In2S2X (X=Se,Te) Monolayer as Photocatalyst for CO2 Reduction

Two-dimensional metal–organic frameworks as bifunctional electrocatalysts for the oxygen evolution reaction and oxygen reduction reaction (OER/ORR): a theoretical study

High solar-to-hydrogen efficiency in the novel derivatives of group-III trichalcogenides for photocatalytic water splitting: the effect of elemental composition

Identifying magic-number structures of supported sub-nano Ni clusters and the influence of hydrogen coverage: a density functional theory based particle swarm optimization investigation

低维金属催化剂在尾气处理中的应用综合研究型实验设计

Doped single B atom on WS2 as a promising electrocatalyst

New Two-Dimensional WS2/ZrSi2N4 Heterostructure as photocatalyst for Water Splitting into Hydrogen

Janus MoSSe monolayer coordinated single B atom as an efficient catalyst for nitrogen reduction to ammonia

Effect of point defect-induced surface active sites of MoSi2N4 on performance of photocatalytic CO2 reduction

Proximity Electronic Effect of Ni/Co Diatomic Sites for Synergistic Promotion of Electrocatalytic Oxygen Reduction and Hydrogen Evolution

Synergy of Substrate Chemical Environments and Single-Atom Catalysts Promotes Catalytic Performance: Nitrogen Reduction on Chiral and Defected Carbon Nanotubes

Effect of surface Se concentration on stability and electronic structure of monolayer Bi2O2Se

Effect of vacancy concentration on the production selectivity of Janus In2S2X (X=Se, Te) monolayer heterojunction photocatalytic reduction of CO2

Constructing C2H2 anchoring traps within MOF interpenetration nets as C2H2/CO2 and C2H2/C2H4 bifunctional separator

Enhancing the Photoinduced Interlayer Charge Transfer and Spatial Separation in Type-II Heterostructure of WS2 and Asymmetric Janus-MoSSe with Intrinsic Self-Build Electric Field

Enhancing the natural gas upgrading and acetylene extraction performance of stable zirconium-organic frameworks PCN-605 by ligand functionalization

Benzenehexol-based 2D MOF as high-performance electrocatalyst for oxygen reduction reaction

Chemical environment dependent Stabilities, electronic properties and diffusions behaviors of intrinsic point defects in novel Two-Dimensional MoSi2N4 monolayer

CO2-favored metal–organic frameworks SU-101(M) (M = Bi, In, Ga, and Al) with inverse and high selectivity of CO2 from C2H2 and C2H4

Promotion effects of Ni-doping on H2S removal and ZnO initial sulfuration over ZnO nanowire by first-principle study

Improved nitrogen reduction activity of NbSe 2 tuned by edge chirality

Fe掺杂碳纳米管析氢活性的研究性实验设计

Atomically-dispersed NiN 4 –Cl active sites with axial Ni–Cl coordination for accelerating electrocatalytic hydrogen evolution

Understanding the oxygen-vacancy-related catalytic cycle for H2 oxidation on ceria-based SOFC anode and the promotion effect of lanthanide doping from theoretical perspectives

Construction of N-doped carbon frames anchored with Co single atoms and Co nanoparticles as robust electrocatalyst for hydrogen evolution in the entire pH range

How can the Dual‐atom Catalyst FeCo–NC Surpass Single‐atom Catalysts Fe–NC/Co–NC in CO2RR? – CO Intermediate Assisted Promotion via a Synergistic Effect

Highly efficient photocatalytic reduction of nitrogen into ammonia by single Ru atom catalyst supported by BeO monolayer

Can N, S Cocoordination Promote Single Atom Catalyst Performance in CO2RR? Fe‐N2S2 Porphyrin versus Fe‐N4 Porphyrin

Reconstructed edges of T phase transition metal dichalcogenides

Back Cover: One‐step Ethylene Purification from an Acetylene/Ethylene/Ethane Ternary Mixture by Cyclopentadiene Cobalt‐Functionalized Metal–Organic Frameworks (Angew. Chem. Int. Ed. 20/2021)

Rücktitelbild: One‐step Ethylene Purification from an Acetylene/Ethylene/Ethane Ternary Mixture by Cyclopentadiene Cobalt‐Functionalized Metal–Organic Frameworks (Angew. Chem. 20/2021)

ZnO monolayer supported single atom catalysts for efficient nitrogen electroreduction to ammonia

One‐step Ethylene Purification from an Acetylene/Ethylene/Ethane Ternary Mixture by Cyclopentadiene Cobalt‐Functionalized Metal–Organic Frameworks

Structural insights of catalytic intermediates in dialumene based CO2 capture: Evidences from theoretical resonance Raman spectra

Solar-driven self-powered alkaline seawater electrolysis via multifunctional earth-abundant heterostructures

不同官能团对钙钛矿太阳电池的钝化效果（英文）

基于深层原油物性模拟的分子力场优选及验证

Density functional theory study of thiophene desulfurization and conversion of desulfurization products on the Ni(111) surface and Ni 55 cluster: implication for the mechanism of reactive adsorption desulfurization over Ni/ZnO catalysts

Mechanistic Insights into the Hydrogen Oxidation Reaction on PtNi Alloys in Alkaline Media: A First-Principles Investigation

Single transition metal atoms on nitrogen-doped carbon for CO2 electrocatalytic reduction: CO production or further CO reduction?

Theoretical investigation on H2 oxidation mechanisms over pristine and Sm-doped CeO2(1 1 1) surfaces

Adsorption and dehydrogenation of C 2 –C 6 n -alkanes over a Pt catalyst: a theoretical study on the size effects of alkane molecules and Pt substrates

Mechanisms into Hydrogen Purification in a Graphene-like Carbon Nitride Separation Membrane

哌啶在MoP表面C—N键断裂反应实验设计

Metal–organic framework templated Pd/CeO 2 @N-doped carbon for low-temperature CO oxidation

Unraveling the Active Site and Mechanism for C–S Bond Activation in Alumina-Supported Pt Catalysts: Ab Initio Insights into Catalytic Desulfurization

Strain-controlled carbon nitride: A continuously tunable membrane for gas separation

Penta-graphene as a promising controllable CO2 capture and separation material in an electric field

Electrochemical CO2 Reduction to C1 Products on Single Nickel/Cobalt/Iron‐Doped Graphitic Carbon Nitride: A DFT Study

Theoretical Investigation on Denitrification Mechanism of Piperidine: Effects of Methylation Versus Protonation on C–N Bond Activation

Nanoporous Boron Nitride Membranes for Helium Separation

Enhancing hydrogen evolution activity by doping and tuning the curvature of manganese-embedded carbon nanotubes

噻吩在MoP表面的加氢脱硫反应实验设计

Impact of diverse active sites on MoS2 catalyst: Competition on active site formation and selectivity of thiophene hydrodesulfurization reaction

General Nondestructive Passivation by 4‐Fluoroaniline for Perovskite Solar Cells with Improved Performance and Stability

Density Functional Study of Hydrogen Evolution on Cobalt-Embedded Carbon Nanotubes: Effects of Doping and Surface Curvature

CO2 capture and separation over N2 and CH4 in nanoporous MFM-300(In, Al, Ga, and In-3N): Insight from GCMC simulations

First principles study of the Ag nanoclusters adsorption effect on the photocatalytic properties of AgBr(1 1 0) surface

An anionic metal–organic framework: metathesis of zinc( ii ) with copper( ii ) for efficient C 3 /C 2 hydrocarbon and organic dye separation

A fluorine-functionalized microporous In-MOF with high physicochemical stability for light hydrocarbon storage and separation

Enhancing light hydrocarbon storage and separation through introducing Lewis basic nitrogen sites within a carboxylate-decorated copper–organic framework

Tuning the catalytic activity of colloidal noble metal nanocrystals by using differently charged surfactants