赵联明

2026

理论筛选驱动的VN2基单原子催化剂电催化氢氧化研究实验设计

《实验技术与管理》

2026

π‐Contraction Induces High‑Spin Co Centers in 2D Conductive MOFs for Efficient Oxygen Reduction

Angewandte Chemie

DOI

2026

In-situ construction of Mn-doped RuTiOx nanoarray via template-directed replacement reaction for highly efficient and durable acidic oxygen evolution

Journal of Colloid and Interface Science

DOI

2026

Transition Metal Single-Atom-Anchored PdN2 Monolayer for Superior Alkaline Hydrogen Oxidation Reactions

Catalysts

DOI

2026

Engineering “heteroatom-bridge” of one-dimensional Fe/Co-phthalocyanine conjugated organic polymers for boosting bifunctional oxygen electrocatalysis and rechargeable zinc-air batteries

Journal of Colloid and Interface Science

DOI

2026

Iodide Perovskites Leveraging Ionic Liquid Electrolytes Activate I + /I 0 /I − Four‐Electron Redox for Long‐Life and High‐Voltage Aluminum/Iodine Batteries

Advanced Functional Materials

DOI

2026

Atomically Engineered RuW@IrRuW Nanocatalysts for Superior Alkaline Hydrogen Oxidation Reactions

ACS Applied Materials & Interfaces

DOI

2026

Tuning local Lewis acidity in transition-metal-doped Nb 2 C MXenes for enhanced urea electrosynthesis

Journal of Materials Chemistry A

DOI

2026

Single-atom versus dual-atom catalysts on β 12 -borophene for reversible Li–CO 2 batteries: d–d orbital hybridization toward ultralow overpotential

Physical Chemistry Chemical Physics

DOI

2025

CoCu双原子驱动的高效电催化甲烷制甲醇

《中国石油大学学报(自然科学版)》

2025

A Strongly Coupled Cluster Heterostructure with Pt–N-Mo Bonding for Durable and Efficient H2 Evolution in Anion-Exchange Membrane Water Electrolyzers

Nano-Micro Letters

DOI

2025

Growth behavior and electronic regulation of Pt on various Mo-based supports for hydrogen evolution electrocatalysis

Science China Chemistry

DOI

2025

Entropy‐Mediated Gradient Oxygenophilic Architecture on High‐Entropy Alloy for Dynamic Spillover and Bifunctional Hydrogen Electrocatalysis

Advanced Materials

DOI

2025

Tuning Active Sites and Energy Band Structure of Nanowire-Based W 18 O 49 via Co-Doping for Efficient Photocatalytic Nitrogen Fixation

ACS Applied Nano Materials

DOI

2025

High Catalytic Performance of M2B2 MBenes in Aqueous Li–N2 Battery Cathodes: A Theoretical Study

Langmuir

DOI

2025

Electrocatalytic synthesis of urea from N2 and CO2: Rational design and synergistic mechanism of W-TM dual-atom catalysts

Applied Surface Science

DOI

2025

Bidirectional Electron Relay at TiN‐TiO2 Interfaces Enables Oxidation‐Resistant Ru for High‐Potential Hydrogen Oxidation Catalysis

Angewandte Chemie

DOI

2025

Atomically Dispersed IrMo Nanoclusters Anchored on N‐Doped Hollow Carbon Nanospheres for Enhanced Alkaline Hydrogen Oxidation Reaction

Small

DOI

2025

In-Depth First-Principles Study of High-Performance M2XO2 MXene Cathode Catalysts for Sodium-Oxygen Batteries

Catalysts

DOI

2025

High electrocatalytic performance of PtFeCoNiIr high-entropy alloys for alkaline hydrogen oxidation reactions

Applied Surface Science

DOI

2025

Transition metal single-atoms anchored on Mo 2 C MXenes for enhanced hydrogen oxidation reaction: a density functional theory study

Physical Chemistry Chemical Physics

DOI

2025

Highly active FeNbO4/NiFeOOH heterojunction induced by coordination activation for efficient and stable industrial water oxidation.

Journal of Colloid and Interface Science

DOI

2024

Transition Metal Single-Atoms on V3C2O2 MXene Nanosheets for Efficient Methane-to-Methanol Conversion: First-Principles Investigation

ACS Applied Nano Materials

DOI

2024

Modulating dual-active sites within one ruthenium nanocluster by engineering electronic metal-support interactions for efficient hydrogen electro-oxidation

Chemical Engineering Journal

DOI

2024

Platinum-dependent 2H-to-1T phases conversion of MoS2 nanosheets growing on cross-interlocking porous carbon for boosting hydrogen evolution reaction

Chemical Engineering Journal

DOI

2024

Theoretical Study of Catalytic Performance of Pristine M2C and Oxygen-Functionalized M2CO2 MXenes as Cathodes for Li–N2 Batteries

ACS Applied Materials & Interfaces

DOI

2024

First Principles Study of the Structure–Performance Relation of Pristine Wn+1Cn and Oxygen-Functionalized Wn+1CnO2 MXenes as Cathode Catalysts for Li-O2 Batteries

Nanomaterials

DOI

2024

Single-metal-atom-anchored RuN2 monolayers: A high-performance electrocatalyst for alkaline hydrogen oxidation reactions

Applied Surface Science

DOI

2024

Intermolecular π-π stacking of oligomeric naphthalene cathodes facilitate high performance aluminum ion battery

Chemical Engineering Journal

DOI

2023

碱性燃料电池Ni基阳极氢氧化性能的实验设计

《实验技术与管理》

2023

Multiple Working Mechanisms Enabled by an Iodized Organic Salt Cathode for High Energy Density Potassium–Organic Batteries

ACS Energy Letters

DOI

2023

Theoretical study of catalytic performance of WN MXenes as cathodes for Li-O2 batteries: Effects of surface functionalization and atomic layers

Applied Surface Science

DOI

2023

Embedding oxophilic rare-earth single atom in platinum nanoclusters for efficient hydrogen electro-oxidation

Nature Communications

DOI

2023

Interfacial engineering of atomic platinum-doped molybdenum carbide quantum dots for high-rate and stable hydrogen evolution reaction in proton exchange membrane water electrolysis

Nano Research

DOI

2023

Construction of Frame-Structured Flexible MXene Film Electrode to Achieve High Areal Capacitance Micro-Supercapacitor

Renewables

DOI

2023

Designing interface structures of nickel with transition metal nitrides for enhanced hydrogen electro-oxidation

Surfaces and Interfaces

DOI

2022

Theoretical insights into the hydrogen oxidation reaction on single metal atoms anchored on the edge of MoS2 nanosheets

Computational Materials Science

DOI

2022

Atomically Interfacial Engineering on Molybdenum Nitride Quantum Dots Decorated N‐doped Graphene for High‐Rate and Stable Alkaline Hydrogen Production

Advanced Science

DOI

2022

Platinum-free electrocatalysts for hydrogen oxidation reaction in alkaline media

Nano Energy

DOI

2022

Reversible phosphorus-based five-electron transfer reaction for aluminium–phosphorus batteries

Energy storage materials

DOI

2022

Designing High-Performance Se-Decorated Edges of MoSe 2 Nanostripes for the Hydrogen Oxidation Reaction: Effect of Transition Metal Doping

The Journal of Physical Chemistry C

DOI

2022

Ultrafast and Long-Cycle Stable Aluminum Polyphenylene Batteries

ACS Applied Materials & Interfaces

DOI

2022

Tailored MoS2 bilayer grafted onto N/S-doped carbon for ultra-stable potassium-ion capacitor

Chemical Engineering Journal

DOI

2022

Trace nitrogen-incorporation stimulates dual active sites of nickel catalysts for efficient hydrogen oxidation electrocatalysis

Chemical Engineering Journal

DOI

2022

Multivalent cationic and anionic mixed redox of an Sb 2 S 3 cathode toward high-capacity aluminum ion batteries

Journal of Materials Chemistry A

DOI

2022

Construction of dual active sites for efficient alkaline hydrogen evolution: single-metal-atoms supported on BC 2 N monolayers

Physical Chemistry Chemical Physics

DOI

2022

Constructing dual active sites for synergistic electrocatalysis of hydrogen oxidation: single-metal-atoms anchored on WC 2 O 2 MXene

Materials Chemistry Frontiers

DOI

2022

Atomic-precision Pt6 nanoclusters for enhanced hydrogen electro-oxidation

Nature Communications

DOI

2022

Tailored Doubly Confined Mos2 Bilayer with Rich S-Mo-S Sites to Achieve High-Energy Density and Ultra-Stable Potassium-Ion Capacitor

Social Science Research Network

DOI

2021

Fe掺杂碳纳米管析氢活性的研究性实验设计

《实验技术与管理》

DOI

2021

Graphene supported single metal atom catalysts for the efficient hydrogen oxidation reaction in alkaline media

Catalysis Science & Technology

DOI

2021

Polycyclic Aromatic Hydrocarbons as a New Class of Promising Cathode Materials for Aluminum‐Ion Batteries

Angewandte Chemie

DOI

2021

Theoretical study of the alkaline hydrogen oxidation reaction on Ni-Based nanocluster Catalysts: Effects of graphene supports and dopants

Applied Surface Science

DOI

2021

A rechargeable 6-electron Al–Se battery with high energy density

Energy storage materials

DOI

2021

Enhancing hydrogen oxidation electrocatalysis of nickel-based catalyst by simultaneous chemical anchoring and electronic structure regulation

Chemical Engineering Journal

DOI

2021

Stimulation of surface terminating group by carbon quantum dots for improving pseudocapacitance of Ti3C2Tx MXene based electrode

Carbon

DOI

2020

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

ACS Applied Materials & Interfaces

DOI

2020

Boosting the Cycling Stability of Aqueous Flexible Zn Batteries via F Doping in Nickel–Cobalt Carbonate Hydroxide Cathode

Small

DOI

2020

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

Applied Surface Science

DOI

2020

High-performance aqueous sodium-ion battery using a hybrid electrolyte with a wide electrochemical stability window

RSC Advances

DOI

2020

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

ACS Applied Materials and Interfaces

DOI

2019

哌啶在MoP表面C—N键断裂反应实验设计

《实验室研究与探索》

2019

Free-standing cotton-derived carbon microfiber@nickel-aluminum layered double hydroxides composite and its excellent capacitive performance

Journal of Alloys and Compounds

DOI

2019

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

Catalysis Science & Technology

DOI

2018

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

ACS Applied Nano Materials

DOI

2018

Stable CoSe 2 /carbon nanodice@reduced graphene oxide composites for high-performance rechargeable aluminum-ion batteries

Energy & Environmental Science

DOI

2018

Polydopamine-coated graphene nanosheets as efficient electrocatalysts for oxygen reduction reaction

RSC Advances

DOI

2018

Anionic NbO-type copper organic framework decorated with carboxylate groups for light hydrocarbons separation under ambient conditions

Journal of Materials Science

DOI

2018

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

DOI

2018

Two Water Stable Copper Metal-Organic Frameworks with Performance in the Electrocatalytic Activity for Water Oxidation

DOI

2018

Methanol oxidation on the PtPd(111) alloy surface: A density functional theory study

DOI

2017

Insight of synergistic effect of different active metal ions in layered double hydroxides on their electrochemical behaviors

DOI

2017

Molecular simulation of CO2/CH4 adsorption in brown coal: Effect of oxygen-, nitrogen-, and sulfur-containing functional groups

DOI

2017

色素増感太陽電池のためのπ‐橋上修飾を持つプッシュ‐プル型ポルフィリン染料の理論的設計【Powered by NICT】

2017

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

Theoretical Chemistry accounts

DOI

2017

Mechanistic Insight into H2S Adsorption and Dissociation on MoP(010): A Density Functional Investigation

DOI

2017

Porous Carbon Materials Based on Graphdiyne Basis Units by the Incorporation of the Functional Groups and Li Atoms for Superior CO2 Capture and Sequestration.

ACS Applied Materials and Interfaces

DOI

2017

CO_2/N_2/CH_4分離のための有望な単分子層膜:水素,ふっ素および酸素原子とそれぞれ修飾Graphdiynes【Powered by NICT】

2017

Effect of lanthanum species on the physicochemical properties of La/SAPO-11 molecular sieve

DOI

2017

Promising monolayer membranes for CO 2 /N 2 /CH 4 separation: Graphdiynes modified respectively with hydrogen, fluorine, and oxygen atoms

DOI

2017

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

DOI

2017

La/SAPO 11分子ふるいの物理化学的性質に及ぼすランタン種の影響【Powered by NICT】

2017

Inorganic graphenylene as a promising novel boron nitrogen membrane for hydrogen purification: a computational study

Journal of Materials Science

DOI

2017

清浄およびS修飾MoP(010)上でのチオフェン水素化脱硫への洞察:周期的密度汎関数理論研究【Powered by NICT】

2016

Theoretical Survey of the Thiophene Hydrodesulfurization Mechanism on Clean and Single-Sulfur-Atom-Modified MoP(001)

DOI

2016

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

Journal of Materials Science

DOI

2016

Monte Carlo simulation study of the halogenated MIL-47(V) frameworks: influence of functionalization on H2S adsorption and separation properties

Journal of Materials Science

DOI

2016

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

Journal of nanoparticle research

DOI

2016

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

Theoretical Chemistry accounts

DOI

2016

Hierarchical NiO Nanoflake Arrays on Nickel Foam as a Supercapacitor Electrode with High Capacitance and High Rate Capability.

Journal of Nanoscience and Nanotechnology

DOI

2016

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

DOI

2016

Ag‐Au二元金属サブナノクラスタの安定性と触媒特性に及ぼす合金化の影響: 理論的研究

2015

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

Theoretical Chemistry accounts

DOI

2015

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

DOI

2015

Insights into the H2/CH4 Separation Through Two-Dimensional Graphene Channels: Influence of Edge Functionalization

Nanoscale Research Letters

DOI

2015

Method for quantitatively analyzing efficiency of metalloporphyrin MOFs materials in separating CO2/CH4

2015

Additional file 1: of Insights into the H2/CH4 Separation Through Two-Dimensional Graphene Channels: Influence of Edge Functionalization

DOI

2015

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

Theoretical Chemistry accounts

DOI

2015

Competitive adsorption of CO2/CH4 in porous boron nitride nanomaterials

DOI

2015

The CO2 Storage Capacity of the Intercalated Diaminoalkane Graphene Oxides: A Combination of Experimental and Simulation Studies

Nanoscale Research Letters

DOI

2015

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

DOI

2014

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

Dalton Transactions

DOI

2014

Studies in the capacitance properties of diaminoalkane-intercalated graphene

DOI

2014

Investigation of the effect of pore size on gas uptake in two metal-organic frameworks.

Chemical Communications

DOI

2014

Preparation of large diameter and low density ZnS microtube arrays via a sacrificial template method

DOI

2014

Theoretical Insight into Organic Dyes Incorporating Triphenylamine-Based Donors and Binary -Conjugated Bridges for Dye-Sensitized Solar Cells

DOI

2013

Mechanistic insight into the hydrazine decomposition on Rh(111): effect of reaction intermediate on catalytic activity.

Physical Chemistry, Chemical Physics - PCCP

DOI

2013

Ethanol decomposition on a Pd(110) surface: a density functional theory investigation.

Dalton Transactions

DOI

2013

Theoretical insight into the spectral characteristics of Fe(II)-based complexes for dye-sensitized solar cells: Functionalized bipyridyl chromophores

DOI

2013

Analysis of Petroleum Aromatics by Laser-Induced Acoustic Desorption/Tunable Synchrotron Vacuum Ultraviolet Photoionization Mass Spectrometry

DOI

2013

Effects of Atomic Ag on Photocatalyst AgBr surfaces: A Theoretical Survey

2013

Effects of Subnanometer Silver Clusters on Photocatalyst AgBr ( 110 ) Surface : A Theoretical Investigation

2013

The competitive O-H versus C-H bond activation of ethanol and methanol by VO2(+) in gas phase: a DFT study.

Journal of Physical Chemistry A

DOI

2013

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

DOI

2012

Formaldehyde oxidation on the Pt/TiO2(101) surface: A DFT investigation

DOI

2012

On the gas-phase Co(+)-mediated oxidation of ethane by N2O: a mechanistic study.

Journal of Physical Chemistry A

DOI

2012

Theoretical investigation of the reaction of Mn+ with ethylene oxide.

Journal of Physical Chemistry A

DOI

2012

Theoretical insight into the desulfurization of thiophene on Pt(1 1 0): A density functional investigation

DOI

2012

Initial hydrogenations of pyridine on MoP(001): a density functional study.

Langmuir

DOI

2012

Theoretical analysis of the conversion mechanism of acetylene to ethylidyne on Pt(111).

Physical Chemistry, Chemical Physics - PCCP

DOI

2011

Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands

DOI

2011

Methanol dehydrogenation on Rh(1 1 1): A density functional and microkinetic modeling study

DOI

2011

Theoretical characterization of ruthenium complexes containing functionalized bithiophene ligands for dye-sensitized solar cells

DOI

2011

Theoretical study of the gas-phase Fe+-mediated oxidation of ethane by N2O

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

DOI

2010

Density Functional Study of Ethanol Decomposition on Rh(111)

DOI

2010

Decomposition of methanthiol on Pt(111): a density functional investigation.

Langmuir

DOI

2010

Decomposition of ethanol on Pd(111): a density functional theory study.

Langmuir

DOI

2010

Mechanism of the Ethylene Conversion to Ethylidyne on Rh(111): A Density Functional Investigation

DOI

2010

Theoretical investigation of the oxidation of propane by FeO(+).

Journal of Physical Chemistry A

DOI

2009

Theoretical survey of the potential energy surface of Ti+ + methanol reaction.

Journal of Physical Chemistry A

DOI

2009

Density Functional Study of the Reaction of SO2 on Ir(111)

DOI

2009

Theoretical investigation of the gas-phase Mn(+)- and Co(+)-catalyzed oxidation of benzene by N(2)O.

Physical Chemistry, Chemical Physics - PCCP

DOI

2009

Theoretical study of substituent effect on acridine as one model molecule of asphaltene

DOI

2008

Theoretical investigation of the Fe+-catalyzed oxidation of acetylene by N2O.

Journal of Physical Chemistry A

DOI

2008

Mechanisms for the Ni+-mediated oxidation of benzene to phenol by N2O

DOI

2008

Theoretical survey of the potential energy surface of methyl nitrite + Cu+ reaction.

Journal of Physical Chemistry A

DOI

2007

Theoretical survey of the gas-phase reactions of allylamine with Co+.

Journal of Physical Chemistry A

DOI

2007

Hydride abstraction of methylamine with Cu+(1S) in the gas phase: A density functional theory study

DOI

2007

Reaction of acetaldehyde with Ni+: an extended theoretical study of the decarbonylation mechanism of acetaldehyde by first-row transition metal ions.

Journal of Physical Chemistry A

DOI

2006

C3H7/NH2/Fe+体系反应活性的密度泛函研究

《中国石油大学学报(自然科学版)》

2006

Theoretical investigation of C–H activation in Mg+–CH3X (X=H, NH2 and CHO)

DOI

2006

Theoretical investigation of the decarbonylation of acetaldehyde by Fe+ and Cr+.

ChemPhysChem

DOI

2006

The oxidation pathways of Ti+ by acetaldehyde in the gas phase: A density functional theory investigation

DOI

2006

Theoretical survey of the potential energy surface of Ni+ + acetone reaction

DOI

2005

Does the Co+-assisted decarbonylation of acetaldehyde occur via C–C or C–H activation? A theoretical investigation using density functional theory

DOI

2008

Co + 和Ni + 对CO与N 2 O反应的催化特性研究

《第五届全国工业催化技术与应用年会》