孙巧｜苏州大学｜学者主页

2026

Efficient Separation of Xe/Kr by Induced Polarization on Single‐Atom Modified Ti 3 C 2 O 2 : A DFT Study

Mengnan Qu, Aijun Du, Qiao Sun

ChemPhysChem

DOI

2026

Controlled separation of Xe/Kr on BC3 monolayer by applying an electric field: A DFT study

Qu Mengnan, Qian Wenbin, Wang Xiuxiu, Aijun Du, Qiao Sun

Journal of Materials Science

DOI

2026

Surface charge-modulated penta-BN2 for controllable adsorption/separation of radioactive Xe/Kr

Kun Wang, Xiang Li, Jianfen Fan, Qiao Sun, Aijun Du

Surfaces and Interfaces

DOI

2026

Noble gas electrochemistry-driven luminescence integrated with machine learning for environmental monitoring

Ziyu Wang, Wenxuan Zhao, Qiao Sun, Yulin Li, Chengqi Li, Meiyun Xu, Jing‐Juan Xu, Daoben Hua

Chemical Science

DOI

2024

Theoretical Study of Controllable Radioactive Xe/Kr Separation on C3N Modulated by Electric Fields

Xiang Li, Mingzhu Jin, Wenxi Zhang, Mengnan Qu, Aijun Du, Jianfen Fan, Qiao Sun

The Journal of Physical Chemistry C

DOI

2024

Electric‐Field Controlled Switchable and Efficient Separation of Radioactive Xe/Kr on Borophene: A Theoretical Study

Wenxi Zhang, Mengnan Qu, Aijun Du, Qiao Sun

ChemPhysChem

DOI

2024

Theoretical study of electrocatalytic urea synthesis through CO2 and N2 on metal cluster decorated C2N

Wenxi Zhang, Mengnan Qu, Aijun Du, Qiao Sun

Journal of Materials Science

DOI

2024

Relay electrocatalysis with bimetallic sites for highly efficient oxidation in multiple cascade reaction

Zhefei Zhao, Mengkai Zhu, Mengnan Qu, Xingyu Luo, Qianqian Hu, Xinyi Shen, Wenbin Zheng, Wenbin Zheng, Yi Alec Jia, Qiao Sun, Jun Chen, Huajun Zheng

Chemical Engineering Journal

DOI

2023

Important roles of surface functionalized groups of MXenes on adsorption capacities of Sr and Cs: A theoretical study

M. Qu, Ai-Jun Du, Qiao Sun

Journal of Molecular Structure

DOI

2023

The important role of surface charge on a new mechanism of nitrogen reduction.

Shuang Wu, Huijie Liu, M. Qu, Ai-Jun Du, Jianfen Fan, Qiao Sun

Physical Chemistry, Chemical Physics - PCCP

DOI

2023

N 2 reduction in uranium-doped C 2 N/C 3 N 4 monolayers: a DFT computational study

Huijie Liu, Mengnan Qu, Aijun Du, Qiao Sun

New Journal of Chemistry

DOI

2023

Electrochemical C‐N Coupling on Tri‐metallic Mo‐embedded Graphdiyne towards Efficient Urea Synthesis

Mingzhu Jin, Shuang Wu, Aijun Du, Jianfen Fan, Qiao Sun

ChemCatChem

DOI

2022

A bifunctional-iodine coordination bismuth crystallization material: Excellent photocatalytic and adsorption properties as well as mechanism investigation

Xue Min Wang, Min Liu, Qing Lin Guan, Qiao Sun, Yong‐Heng Xing, Feng‐Ying Bai

Journal of Molecular Structure

DOI

2022

Crystal Facet-Modulated WO 3 Nanoplate Photoanode for Photoelectrochemical Glyoxal Semi-oxidation into Glyoxylic Acid

Zhefei Zhao, Mengnan Qu, Mengkai Zhu, Shi Hongmei, Xingyu Luo, Tianyang Guo, Qiao Sun, Lianzhou Wang, Huajun Zheng

ACS Applied Materials & Interfaces

DOI

2022

B/C-doped MoS2 as promising materials for nitrogen removal from natural gas: A first-principles computational study

Shuang Wu, Huijie Liu, Mengnan Qu, Aijun Du, Jianfen Fan, Qiao Sun

Computational Materials Science

DOI

2022

Ambient Electrochemical Nitrogen Fixation over a Bifunctional Mo–(O–C2)4 Site Catalyst

Shengbo Zhang, Tongfei Shi, Ke Li, Qiao Sun, Yue Lin, Lirong Zheng, Guozhong Wang, Yunxia Zhang, Huajie Yin, Haimin Zhang

The Journal of Physical Chemistry C

DOI

2021

Boron-rich boron nitride nanomaterials as efficient metal-free catalysts for converting CO2 into valuable fuel

M. Qu, Gang-Qiang Qin, Jianfen Fan, Ai-Jun Du, Qiao Sun

Applications of Surface Science

DOI

2021

Theoretical insights into the performance of single and double transition metal atoms doped on N-graphenes for N2 electroreduction

M. Qu, Gang-Qiang Qin, Jianfen Fan, Ai-Jun Du, Qiao Sun

DOI

2021

N/P-Doped MoS2 Monolayers as Promising Materials for Controllable CO2 Capture and Separation under Reduced Electric Fields: A Theoretical Modeling

Huijie Liu, Mengnan Qu, Aijun Du, Qiao Sun

The Journal of Physical Chemistry C

DOI

2021

A theoretical overview on the prevention of coking in dry reforming of methane using non-precious transition metal catalysts

Utsab Guharoy, Tomás Ramı́rez Reina, Jian Liu, Qiao Sun, Sai Gu, Qiong Cai

Journal of CO2 Utilization

DOI

2021

CO2 Capture, Separation and Reduction on Boron‐Doped MoS2, MoSe2 and Heterostructures with Different Doping Densities: A Theoretical Study

Mengnan Qu, Shaohua Xu, Aijun Du, Chongjun Zhao, Qiao Sun

ChemPhysChem

DOI

2020

Novel two-dimensional MOF as a promising single-atom electrocatalyst for CO2 reduction: A theoretical study

Qianyi Cui, Gang-Qiang Qin, Weihua Wang, K. Geethalakshmi, Ai-Jun Du, Qiao Sun

DOI

2020

The importance of atomic charge distributions of solid boron material in N2 electrochemical reduction

Quan Jiang, Gang-Qiang Qin, Qianyi Cui, Shaohua Xu, Ai-Jun Du, Chong-Jun Zhao, Qiao Sun

DOI

2020

Functionalized boron nitride monolayers as promising materials for uranyl ion capture: A first-principles study

Gang-Qiang Qin, Weihua Wang, Ai-Jun Du, Qiao Sun

DOI

2020

N2 electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study

Shaohua Xu, Gangqiang Qin, Quan Jiang, Qianyi Cui, Aijun Du, Chongjun Zhao, Qiao Sun

International Journal of Quantum Chemistry

DOI

2020

Fe atoms anchored on defective nitrogen doped hollow carbon spheres as efficient electrocatalysts for oxygen reduction reaction

Panpan Su, Wenjuan Huang, Jiangwei Zhang, Utsab Guharoy, Qinggang Du, Qiao Sun, Qike Jiang, Yi Cheng, Jie Yang, Xiaoli Zhang, Yongsheng Liu, San Ping Jiang, Jian Liu

Nano Research

DOI

2020

General Synthesis of Single‐Atom Catalysts for Hydrogen Evolution Reactions and Room‐Temperature Na‐S Batteries

Wei‐Hong Lai, Heng Wang, Lirong Zheng, Quan Jiang, Zichao Yan, Lei Wang, Hirofumi Yoshikawa, Daiju Matsumura, Qiao Sun, Yunxiao Wang, Qinfen Gu, Jiazhao Wang, Huan Liu, Shulei Chou, Shi Xue Dou

Angewandte Chemie

DOI

2020

Laser Irradiation in Liquid to Release Cobalt Single-Atom Sites for Efficient Electrocatalytic N2 Reduction

Shengbo Zhang, Quan Jiang, Tongfei Shi, Qiao Sun, Yixing Ye, Yue Lin, Lirong Zheng, Guozhong Wang, Changhao Liang, Haimin Zhang, Huijun Zhao

ACS Applied Energy Materials

DOI

2020

Electrocatalytically Active Fe‐(O‐C2)4 Single‐Atom Sites for Efficient Reduction of Nitrogen to Ammonia

Shengbo Zhang, Meng Jin, Tongfei Shi, Miaomiao Han, Qiao Sun, Yue Lin, Zhenhua Ding, Lirong Zheng, Guozhong Wang, Yunxia Zhang, Haimin Zhang, Huijun Zhao

Angewandte Chemie

DOI

2019

Mo-based 2D MOF as a highly efficient electrocatalyst for reduction of N 2 to NH 3 : a density functional theory study

Qianyi Cui, Gangqiang Qin, Weihua Wang, K. R. Geethalakshmi, Aijun Du, Qiao Sun

Journal of Materials Chemistry A

DOI

2019

Borophene: A Metal‐free and Metallic Electrocatalyst for Efficient Converting CO2 into CH4

Gangqiang Qin, Qianyi Cui, Aijun Du, Qiao Sun

ChemCatChem

DOI

2019

B80 Fullerene: A Promising Metal-Free Photocatalyst for Efficient Conversion of CO2 to HCOOH

Mengnan Qu, Gangqiang Qin, Aijun Du, Jianfen Fan, Qiao Sun

The Journal of Physical Chemistry C

DOI

2019

Transition Metal Diborides: A New Type of High‐performance Electrocatalysts for Nitrogen Reduction

Gangqiang Qin, Qianyi Cui, Aijun Du, Weihua Wang, Qiao Sun

ChemCatChem

DOI

2019

Mo-doped boron nitride monolayer as a promising single-atom electrocatalyst for CO2 conversion

Qianyi Cui, Gangqiang Qin, Weihua Wang, Lixiang Sun, Aijun Du, Qiao Sun

Beilstein Journal of Nanotechnology

DOI

2018

A theoretical insight into a feasible strategy for the fabrication of borophane.

Gang-Qiang Qin, Ai-Jun Du, Qiao Sun

Physical Chemistry, Chemical Physics - PCCP

DOI

2018

High capacity and reversible hydrogen storage on two dimensional C2N monolayer membrane

Gang-Qiang Qin, Qianyi Cui, Baofeng Yun, Lixiang Sun, Ai-Jun Du, Qiao Sun

DOI

2018

First‐Principles Study of Electrocatalytically Reversible CO2 Capture on Graphene‐like C3N

Gangqiang Qin, Qianyi Cui, Weihua Wang, Ping Li, Aijun Du, Qiao Sun

ChemPhysChem

DOI

2017

Charge- and electric-field-controlled switchable carbon dioxide capture and gas separation on a C2N monolayer

Gang-Qiang Qin, Ai-Jun Du, Qiao Sun

DOI

2016

In-plane graphene/boron-nitride heterostructures as an efficient metal-free electrocatalyst for the oxygen reduction reaction.

Qiao Sun, Caixia Sun, Ai-Jun Du, Shi X. Dou, Zhen Li

Nanoscale

DOI

2016

Electric field controlled CO2 capture and CO2/N2 separation on MoS2 monolayers.

Qiao Sun, Gang-Qiang Qin, Ying-Ying Ma, Weihua Wang, Ping Li, Ai-Jun Du, Zhen Li

Nanoscale

DOI

2016

Activating Catalytic Inert Basal Plane of Molybdenum Disulfide to Optimize Hydrogen Evolution Activity via Defect Doping and Strain Engineering

Guoping Gao, Qiao Sun, Ai-Jun Du

DOI

2016

Ambient Aqueous Growth of Cu2Te Nanostructures with Excellent Electrocatalytic Activity toward Sulfide Redox Shuttles

Chao Han, Yang Bai, Qiao Sun, Shaohua Zhang, Zhen Li, Lianzhou Wang, Shi Xue Dou

Advanced Science

DOI

2016

Interaction of Al, Ti, and Cu Atoms with Boron Nitride Nanotubes: A Computational Investigation

Christoph Rohmann, Qiao Sun, Debra J. Searles

The Journal of Physical Chemistry C

DOI

2016

Ambient controlled synthesis of advanced core–shell plasmonic Ag@ZnO photocatalysts

Jinyan Xiong, Qiao Sun, Jun Chen, Zhen Li, Shi Xue Dou

CrystEngComm

DOI

2015

CO2 capture and separation from N2/CH4 mixtures by Co@B8/Co@B8(-) and M@B9/M@B9(-) (M = Ir, Rh, Ru) clusters: a theoretical study.

Weihua Wang, Xiao-Xiao Zhang, Ping Li, Qiao Sun, Zhen Li, Cong Ren, Chao Guo

Journal of Physical Chemistry A

DOI

2015

Strong chemisorption of CO on M@Bn− (M = Co, Ir, Rh, Ru, Ta, Nb, n = 8–10) clusters: an implication for wheel boron clusters as CO gas detectors

Cong Ren, Weihua Wang, Chao Guo, Ping Li, Yu-Xia Liu, Siwei Bi, Zhen Li, Qiao Sun

DOI

2015

Modelling CO2 adsorption and separation on experimentally-realized B40 fullerene

Guoping Gao, Feng-Xian Ma, Yalong Jiao, Qiao Sun, Y. Jiao, E. Waclawik, Ai-Jun Du

DOI

2014

A computational study of carbon dioxide adsorption on solid boron.

Qiao Sun, Meng Wang, Zhen Li, Ai-Jun Du, D. Searles

Physical Chemistry, Chemical Physics - PCCP

DOI

2014

Charged-controlled separation of nitrogen from natural gas using boron nitride fullerene

Qiao Sun, Caixia Sun, Ai-Jun Du, Zhen Li

DOI

2014

Carbon dioxide capture and gas separation on B80 fullerene

Qiao Sun, Meng Wang, Zhen Li, Ai-Jun Du, D. Searles

DOI

2013

Charge-controlled switchable CO2 capture on boron nitride nanomaterials.

Qiao Sun, Zhen Li, D. Searles, Ying Chen, G. Lu, Ai-Jun Du

Journal of the American Chemical Society

DOI

2013

Nitrogen removal from natural gas using solid boron : A first-principles computational study

Qiao Sun, Meng Wang, Zhen Li, Ping Li, Weihua Wang, Xiao-Jun Tan, Ai-Jun Du

DOI

2013

CO2 capture and gas separation on boron carbon nanotubes

Qiao Sun, Meng Wang, Zhen Li, Ying-Ying Ma, Ai-Jun Du

DOI

2012

Methane activation on Fe4 cluster : a density functional theory study

Qiao Sun, Zhen Li, Meng Wang, Ai-Jun Du, Sean C. Smith

DOI

2012

Theoretical study of two states reactivity of methane activation on iron atom and iron dimer

Qiao Sun, Zhen Li, Ai-Jun Du, Jiu-Ling Chen, Zhonghua Zhu, Sean C. Smith

DOI

精选作品

期刊论文

Efficient Separation of Xe/Kr by Induced Polarization on Single‐Atom Modified Ti 3 C 2 O 2 : A DFT Study

Controlled separation of Xe/Kr on BC3 monolayer by applying an electric field: A DFT study

Surface charge-modulated penta-BN2 for controllable adsorption/separation of radioactive Xe/Kr

Noble gas electrochemistry-driven luminescence integrated with machine learning for environmental monitoring

Theoretical Study of Controllable Radioactive Xe/Kr Separation on C3N Modulated by Electric Fields

Electric‐Field Controlled Switchable and Efficient Separation of Radioactive Xe/Kr on Borophene: A Theoretical Study

Theoretical study of electrocatalytic urea synthesis through CO2 and N2 on metal cluster decorated C2N

Relay electrocatalysis with bimetallic sites for highly efficient oxidation in multiple cascade reaction

Important roles of surface functionalized groups of MXenes on adsorption capacities of Sr and Cs: A theoretical study

The important role of surface charge on a new mechanism of nitrogen reduction.

N 2 reduction in uranium-doped C 2 N/C 3 N 4 monolayers: a DFT computational study

Electrochemical C‐N Coupling on Tri‐metallic Mo‐embedded Graphdiyne towards Efficient Urea Synthesis

A bifunctional-iodine coordination bismuth crystallization material: Excellent photocatalytic and adsorption properties as well as mechanism investigation

Crystal Facet-Modulated WO 3 Nanoplate Photoanode for Photoelectrochemical Glyoxal Semi-oxidation into Glyoxylic Acid

B/C-doped MoS2 as promising materials for nitrogen removal from natural gas: A first-principles computational study

Ambient Electrochemical Nitrogen Fixation over a Bifunctional Mo–(O–C2)4 Site Catalyst

Boron-rich boron nitride nanomaterials as efficient metal-free catalysts for converting CO2 into valuable fuel

Theoretical insights into the performance of single and double transition metal atoms doped on N-graphenes for N2 electroreduction

N/P-Doped MoS2 Monolayers as Promising Materials for Controllable CO2 Capture and Separation under Reduced Electric Fields: A Theoretical Modeling

A theoretical overview on the prevention of coking in dry reforming of methane using non-precious transition metal catalysts

CO2 Capture, Separation and Reduction on Boron‐Doped MoS2, MoSe2 and Heterostructures with Different Doping Densities: A Theoretical Study

Novel two-dimensional MOF as a promising single-atom electrocatalyst for CO2 reduction: A theoretical study

The importance of atomic charge distributions of solid boron material in N2 electrochemical reduction

Functionalized boron nitride monolayers as promising materials for uranyl ion capture: A first-principles study

N2 electrochemical reduction on two dimensional transition metal monoborides: A density functional theory study

Fe atoms anchored on defective nitrogen doped hollow carbon spheres as efficient electrocatalysts for oxygen reduction reaction

General Synthesis of Single‐Atom Catalysts for Hydrogen Evolution Reactions and Room‐Temperature Na‐S Batteries

Laser Irradiation in Liquid to Release Cobalt Single-Atom Sites for Efficient Electrocatalytic N2 Reduction

Electrocatalytically Active Fe‐(O‐C2)4 Single‐Atom Sites for Efficient Reduction of Nitrogen to Ammonia

Mo-based 2D MOF as a highly efficient electrocatalyst for reduction of N 2 to NH 3 : a density functional theory study

Borophene: A Metal‐free and Metallic Electrocatalyst for Efficient Converting CO2 into CH4

B80 Fullerene: A Promising Metal-Free Photocatalyst for Efficient Conversion of CO2 to HCOOH

Transition Metal Diborides: A New Type of High‐performance Electrocatalysts for Nitrogen Reduction

Mo-doped boron nitride monolayer as a promising single-atom electrocatalyst for CO2 conversion

A theoretical insight into a feasible strategy for the fabrication of borophane.

High capacity and reversible hydrogen storage on two dimensional C2N monolayer membrane

First‐Principles Study of Electrocatalytically Reversible CO2 Capture on Graphene‐like C3N

Charge- and electric-field-controlled switchable carbon dioxide capture and gas separation on a C2N monolayer

In-plane graphene/boron-nitride heterostructures as an efficient metal-free electrocatalyst for the oxygen reduction reaction.

Electric field controlled CO2 capture and CO2/N2 separation on MoS2 monolayers.

Activating Catalytic Inert Basal Plane of Molybdenum Disulfide to Optimize Hydrogen Evolution Activity via Defect Doping and Strain Engineering

Ambient Aqueous Growth of Cu2Te Nanostructures with Excellent Electrocatalytic Activity toward Sulfide Redox Shuttles

Interaction of Al, Ti, and Cu Atoms with Boron Nitride Nanotubes: A Computational Investigation

Ambient controlled synthesis of advanced core–shell plasmonic Ag@ZnO photocatalysts

CO2 capture and separation from N2/CH4 mixtures by Co@B8/Co@B8(-) and M@B9/M@B9(-) (M = Ir, Rh, Ru) clusters: a theoretical study.

Strong chemisorption of CO on M@Bn− (M = Co, Ir, Rh, Ru, Ta, Nb, n = 8–10) clusters: an implication for wheel boron clusters as CO gas detectors

Modelling CO2 adsorption and separation on experimentally-realized B40 fullerene

A computational study of carbon dioxide adsorption on solid boron.

Charged-controlled separation of nitrogen from natural gas using boron nitride fullerene

Carbon dioxide capture and gas separation on B80 fullerene

Charge-controlled switchable CO2 capture on boron nitride nanomaterials.

Nitrogen removal from natural gas using solid boron : A first-principles computational study

CO2 capture and gas separation on boron carbon nanotubes

Methane activation on Fe4 cluster : a density functional theory study

Theoretical study of two states reactivity of methane activation on iron atom and iron dimer

会议论文

CO 2 在二维纳米材料上的控制性捕捉和分离的理论研究

预印本

Relay Electrocatalysis of Nico-Mof on Highly Efficient Oxidation of 5-Hydroxymethylfurfural to 2,5-Furandicarboxylic Acid

研究方向