王贵昌

2026

Direct Propylene Epoxidation over CuO x /TiO 2 : Unveiling the Common Ti–O–Cu Active Interface via DFT and Microkinetic Modeling

Journal of Physical Chemistry C

DOI

2026

Unraveling the Role of CeO 2 Facets in Regulating the Dispersion, Stability, and Activity of Cu Sub-Nanometer Clusters for Water−Gas Shift Reaction

ACS Catalysis

DOI

2026

Co-induced copper clusters formation on Cu(1 0 0) and its application in the water–gas shift reaction: First-principles based kinetic simulation

Journal of Catalysis

DOI

2026

Mechanistic insights into the reverse water–gas shift reaction on Pd/γ-Al2O3: Effects of Pd cluster size and support facets

Journal of Catalysis

DOI

2026

Effect of Cu-Mg synergistic interaction on reverse water gas shift reaction

Applications of Surface Science

DOI

2026

Machine learning combined with density functional theory method designed bimetal Ni-based catalysts suppressing atomic carbon deposition for dry reforming of methane

Applications of Surface Science

DOI

2026

Study on the Mechanism of Ni/γ-Al2O3 Catalyst Surface and Interface in the Dry Reforming of Methane.

Langmuir

DOI

2026

A DFT study of propylene epoxidation over Cu2O(111) surface: Role of Rh modification

Molecular Catalysis

DOI

2025

KMC study on the promotion of the water–gas shift reaction by CO-induced clustering on Cu(111)

Journal of Catalysis

DOI

2025

Theoretical Study on the Structure Sensitivity of La2O2CO3 in Oxidative Coupling of Methane and Its Comparison with La2O3

Journal of Physical Chemistry C

DOI

2025

Mechanism Exploration of the Water–Gas Shift Reaction on Cu4/CeO2(110) under Realistic Reaction Temperatures

Journal of Physical Chemistry C

DOI

2025

Reverse Water-Gas Shift (RWGS) Reaction on Pd/Al2O3 Catalyst: The Importance of Interface Studied by a Combination of First-Principles and Microkinetic Modeling

Journal of Physical Chemistry C

DOI

2025

A comprehensive theoretical study on CuOx/Cu(110) catalyzed water–gas shift reaction

Journal of Catalysis

DOI

2025

Water–Gas Shift Reaction over CuxO/Cu(111) (x < 2) from a DFT-MKM-kMC Study

ACS Catalysis

DOI

2025

A Comprehensive Theoretical Study of the Mechanism for Dry Reforming of Methane on a Ni4/ZrO2(101) Catalyst Under External Electric Fields: The Role of Interface and Oxygen Vacancy

ACS Catalysis

DOI

2025

Key role of yttrium doping on Cu/CeO2 (111) in water–gas shift reaction: Promotion of cluster dispersity

Journal of Catalysis

DOI

2025

Theoretical Study on the Activation of CO2 at the Ni/Al2O3 Interface under External Electric Field.

Langmuir

DOI

2025

Systematic study on oxidative coupling of methane over La2O3 under external electric fields

Applications of Surface Science

DOI

2025

Effect of Cu/Au for propylene epoxidation over the Ag2O(111) surface: a DFT study.

Physical Chemistry, Chemical Physics - PCCP

DOI

2025

Active-Site Ensemble for the Reverse Water-Gas Shift Reaction over Pd/TiO 2 : Two Is Better than One or More

ACS Applied Materials & Interfaces

DOI

2025

Dry Reforming of Methane Over Ru2/CeO2: Dynamic Behavior of Lattice Oxygen

The Journal of Physical Chemistry C

DOI

2025

The effect of Cu at the Pd1-Al2O3 interface on acetylene selective hydrogenation: a DFT combined with a micro-kinetic modeling study

Surfaces and Interfaces

DOI

2024

Dry Reforming of Methane on Ni/LaZrO2 Catalyst under External Electric Fields: A Combined First-Principles and Microkinetic Modeling Study.

ACS Applied Materials and Interfaces

DOI

2024

Mechanistic of Coke-Resistance Ni/ZrO2 Catalyst for Dry Reforming of Methane Under External Electric Fields: A Combined First-Principles and Microkinetic Modeling Study

Catalysis Science &amp; Technology

DOI

2024

A DFT and Microkinetic Study of Propylene Selective Oxidation on Cu2O(111) Surface with O2: Chlorinum Effect

ChemistrySelect

DOI

2024

Copper-doped LaCoO3 for Direct Propylene Epoxidation: A DFT Study

Catalysis Science &amp; Technology

DOI

2024

Insights into Cl effect for propylene epoxidation over Ag2O(111) surface: A periodic density functional theory study

Molecular Catalysis

DOI

2024

A Comprehensive Mechanistic Study for Dry Reforming of Methane over CeO2-Supported TM4 clusters (TM = Ru, Pt, Co, Ni)

ACS Applied Materials & Interfaces

DOI

2024

DFT Study of Direct Propylene Epoxidation over the Disordered Surface Oxide of Cu12O6/Cu(111)

The Journal of Physical Chemistry C

DOI

2024

Methane Combustion Mechanisms on Ni10/CeO2 Studied by DFT, Microkinetic Modeling, and Kinetic Monte Carlo Simulation

The Journal of Physical Chemistry C

DOI

2024

Structure Sensitivity of the Water–Gas Shift Reaction over Cu/CeO2: A Combination of DFT, MF-MKM, and kMC

The Journal of Physical Chemistry C

DOI

2024

CeOx/TiO2-Supported Copper Cluster for the Water–Gas Shift Reaction: Active Site Identification Based on MF-MKM Modeling

The Journal of Physical Chemistry C

DOI

2024

Acetylene Semihydrogenation over Pd–Bi Intermetallic Compounds: A DFT Combined with Microkinetic Modeling Study

Langmuir

DOI

2024

Mechanistic investigation of methanol-to-olefins conversion catalyzed by H-ZSM-5 zeolite: a DFT study

Journal of Molecular Modeling

DOI

2024

Propane dehydrogenation over Pd-Bi intermetallic compounds: A DFT combined with microkinetic modeling study

Molecular Catalysis

DOI

2023

Theoretical study on dry reforming of methane over a Ni(111) surface under electric fields and with alkali metal additives

Catalysis Science & Technology

DOI

2023

Ni3X-type alloy catalysts for dry reforming of methane with high catalytic activity and stability: A density functional theory study

Applied Surface Science

DOI

2023

Tuning of catalysts for the selective hydrogenation of acetylene with high stability and selectivity: Ligand coordination effects

Applied Surface Science

DOI

2023

Comparative theoretical study of CO2 activation on clean and potassium-preadsorbed low index surfaces of transition metals

Journal of Molecular Modeling

DOI

2023

Mechanisms of CH4 activation over oxygen‐preadsorbed transition metals by ReaxFF and AIMD simulations

Journal of Computational Chemistry

DOI

2023

Theoretical study of the mechanism of dry reforming of methane over Pd-doped CeO2 supported-Ru catalyst: The importance of oxygen self-spillover behavior

Applied Surface Science

DOI

2023

Theoretical insight into the promotion effect of potassium additive on the water-gas shift reaction over low-coordinated Au catalysts

Journal of Molecular Modeling

DOI

2023

Alkali-promoted copper catalyst catalyze low-temperature water-gas shift reaction

Applied Surface Science

DOI

2023

Coordination-number-determined activity of copper catalyst in water-gas shift reaction

Fuel

DOI

2023

Investigation of the oxygen coverage effect on the direct epoxidation of propylene over copper through DFT calculations

Physical Chemistry Chemical Physics

DOI

2023

M supported on Al-defective Al 2− δ O 3 (M = Fe, Co, Ni, Cu, Ag, Au) as catalysts for acetylene semi-hydrogenation: a theoretical perspective

Physical Chemistry Chemical Physics

DOI

2022

Systematic Theoretical Study of CO Activation over Clean and Potassium-Modified Transition Metals

The Journal of Physical Chemistry C

DOI

2022

Water–Gas Shift Reaction over Au(111): The Effect of Potassium from a First-Principles-Based Microkinetic Model Analysis

The Journal of Physical Chemistry C

DOI

2022

Dynamic Evolution of Methane Oxidation on Pd-Based Catalysts: A Reactive Force Field Molecular Dynamics Study

The Journal of Physical Chemistry C

DOI

2022

DFT-based microkinetic model analysis of dry reforming of methane over Ru 7 /CeO 2 (111) and Ru 7 /CeO 2 (110): key role of surface lattice oxygen vacancy

Catalysis Science & Technology

DOI

2022

Effects of potassium on propylene epoxidation by molecular oxygen on Cu 2 O (111): a DFT study

Catalysis Science & Technology

DOI

2022

A systematic theoretical study the active sites of potassium promoter on the activity of water-gas shift reaction over Pt(1 1 1)

Applied Surface Science

DOI

2022

Theoretical insight into the strong size-dependence of dry reforming of methane over Ru/CeO2

Journal of CO2 Utilization

DOI

2022

First-principles kinetic Monte Carlo modeling of propylene epoxidation on the Ti2CuO6/Cu(111) and Cu2O(111) surfaces

Applied Surface Science

DOI

2022

The effect of Ru-Ru coordination numbers on CO2 methanation over Ru supported catalyst

Applied Surface Science

DOI

2022

Investigation of the oxygen coverage of propylene epoxidation on Ag(111) surfaces from DFT

Computational and Theoretical Chemistry

DOI

2022

Titania crystal-plane-determined activity of copper cluster in water-gas shift reaction

Applied Surface Science

DOI

2022

Dry reforming of methane on Ni(1 1 1) surface with different Mo doping ratio: DFT-assisted microkinetic study

Applied Surface Science

DOI

2021

MnO2表面“受阻路易斯酸碱对”催化H2分子分解的密度泛函理论研究

《信阳师范大学学报(自然科学版)》

2021

Correction: The first-principles-based microkinetic simulation of the dry reforming of methane over Ru(0001)

Catalysis Science & Technology

DOI

2021

Significant Effect of Rh on the h-BN-Supported Ni Catalyst for Dry Reformation of CH4: Insights from Density Functional Theory and Microkinetic Analysis

The Journal of Physical Chemistry C

DOI

2021

Nickel/Molybdenum Bimetallic Alloy for Dry Reforming of Methane: A Coverage-Dependence Microkinetic Model Simulation Based on the First-Principles Calculation

The Journal of Physical Chemistry C

DOI

2021

A First-Principles Study of the Mechanism and Site Requirements for CO2Methanation over CeO2-Supported Ru Catalyst

The Journal of Physical Chemistry C

DOI

2021

Mechanism Insights into the Aerobic Oxidation of 5-Hydroxymethylfurfural to 2,5-Furandicarboxylic Acid over MnO2 Catalysts

The Journal of Physical Chemistry C

DOI

2021

Crystal-plane-controlled selectivity and activity of copper catalysts in propylene oxidation with O 2

Catalysis Science & Technology

DOI

2021

Structure-sensitivity of direct oxidation methane to methanol over Rhn/ZrO2-x (1 0 1) (n = 1, 4, 10) surfaces: A DFT study

Applied Surface Science

DOI

2020

单原子合金催化剂热稳定性的反应力场分子动力学研究

《信阳师范大学学报(自然科学版)》

2020

Theoretical Investigation into the Key Role of Ru in the Epoxidation of Propylene over Cu2O(111)

The Journal of Physical Chemistry C

DOI

2020

The first-principles-based microkinetic simulation of the dry reforming of methane over Ru(0001)

Catalysis Science & Technology

DOI

2020

Methane Nonoxidative Direct Conversion to C2Hydrogenations over CeO2-Supported Pt Catalysts: A Density Functional Theory Study

The Journal of Physical Chemistry C

DOI

2020

Selective Hydrogenation of Acetylene on Ptn/TiO2(n= 1, 2, 4, 8) Surfaces: Structure Sensitivity Analysis

ACS Catalysis

DOI

2020

A DFT Study and Microkinetic Simulation in Propylene Oxidation on the “29” CuxO/Cu(111) Surface

The Journal of Physical Chemistry C

DOI

2020

A DFT and microkinetic study of propylene oxide selectivity over copper-based catalysts: effects of copper valence states

Catalysis Science & Technology

DOI

2020

First-principles theoretical study on dry reforming of methane over perfect and boron-vacancy-containing h-BN sheet-supported Ni catalysts

Physical Chemistry Chemical Physics

DOI

2020

Theoretical investigation of solvent effects on the selective hydrogenation of furfural over Pt(111)

International Journal of Hydrogen Energy

DOI

2020

Theoretical insight into the role of nitrogen in the formic acid decomposition over Pt13/N-GNS

Applied Surface Science

DOI

2020

Selective Oxidation of Propylene on Cu2O(111) and Cu2O(110) Surfaces: A Systematically DFT Study

ACS Omega

DOI

2020

Controllable chemoselective hydrogenation of furfural by PdAg/C bimetallic catalysts under ambient operating conditions: an interesting Ag switch

Green Chemistry

DOI

2019

O2在Cu2O（111）表面分解的密度泛函理论研究:Ru助剂的影响

《中国科学:化学》

2019

金属单原子模型催化剂热稳定性的反应力场(ReaxFF)分子动力学研究

《无机化学学报》

2019

A systematic theoretical study of the water gas shift reaction on the Pt/ZrO 2 interface and Pt(111) face: key role of a potassium additive

Catalysis Science & Technology

DOI

2019

Active Oxygen Species Promoted Catalytic Oxidation of 5-Hydroxymethyl-2-furfural on Facet-Specific Pt Nanocrystals

ACS Catalysis

DOI

2019

Coordination dependence of carbon deposition resistance in partial oxidation of methane on Rh catalysts

Catalysis Today

DOI

2019

Theoretical Investigation of Propylene Epoxidation on Ag(111) by Molecular Oxygen: Na(K,Cl) Effects

The Journal of Physical Chemistry C

DOI

2019

The Mechanism of Steam-Ethanol Reforming on Co13/CeO2–x: A DFT Study

ACS Catalysis

DOI

2019

A Systematic Theoretical Study of Water Gas Shift Reaction on Cu(111) and Cu(110): Potassium Effect

ACS Catalysis

DOI

2019

Carbon nanotube-supported bimetallic Cu-Fe catalysts for syngas conversion to higher alcohols

Molecular Catalysis

DOI

2018

表面活性氧物种对A-H(A=C,O,N)键活化机理的研究进展

《信阳师范大学学报(自然科学版)》

2018

Water dissociation on K 2 O-pre-adsorbed transition metals: a systematic theoretical study

Physical Chemistry Chemical Physics

DOI

2018

Role of Hydroxyl Groups in Low-Temperature CO Catalytic Oxidation over Zn4Si2O7(OH)2 Nanowire-Supported Gold Nanoparticles

The Journal of Physical Chemistry C

DOI

2018

Theoretical Study of Propylene Epoxidation over Cu2O(111) Surface: Activity of O2–, O–, and O2– Species

The Journal of Physical Chemistry C

DOI

2018

The mechanism of ethanol steam reforming on the Co0 and Co2+ sites: A DFT study

Journal of Catalysis

DOI

2018

The role of Bi-doping in promoting electron transfer and catalytic performance of Pt/3DOM-Ce1−Bi O2−δ

Journal of Catalysis

DOI

2018

Promotion Effect of Methane Activation on Cu(111) by the Surface-Active Oxygen Species: A Combination of DFT and ReaxFF Study

The Journal of Physical Chemistry C

DOI

2018

Hydrogenation of Cyclohexene on the M/Pt(111) and Pt/M/Pt(111) (M = Fe, Co, Ni, and Cu) Surfaces from a Systematic DFT Study

The Journal of Physical Chemistry C

DOI

2018

Water Dissociation on Clean and Potassium Preadsorbed Transition Metals: A Systematic Theoretical Study

The Journal of Physical Chemistry C

DOI

2018

Sulfur and nitrogen co-doped mesoporous carbon with enhanced performance for acetylene hydrochlorination

Journal of Catalysis

DOI

2018

Enhanced CO catalytic oxidation over an Au–Pt alloy supported on TiO 2 nanotubes: investigation of the hydroxyl and Au/Pt ratio influences

Catalysis Science & Technology

DOI

2018

Selective hydrogenation of 1,3-butadiene over single Pt1/Cu(1 1 1) model catalysts: A DFT study

Applied Surface Science

DOI

2018

Theoretical study of acetate decomposition on Au(111) surface: Oxygen-assisted γ-CH activation mechanism

International Journal of Hydrogen Energy

DOI

2017

甲醇在石墨烯负载Pt团簇表面吸附性能的密度泛函理论研究

《信阳师范大学学报(自然科学版)》

2017

π-Li-π作用增强羰基分子在石墨烯上吸附的第一性原理研究（英文）

Science China Materials

2017

Formic acid decomposition on Pt1/Cu (111) single platinum atom catalyst: Insights from DFT calculations and energetic span model analysis

Applied Surface Science

DOI

2017

Ethanol synthesis from syngas over Cu(Pd)-doped Fe(100): a systematic theoretical investigation

Physical Chemistry Chemical Physics

DOI

2017

Reaction mechanisms of acetylene hydrochlorination catalyzed by AuCl3/C catalysts: A density functional study

Catalysis Communications

DOI

2017

Enhanced adsorption of carbonyl molecules on graphene via π-Li-π interaction: a first-principle study

Science China Materials

DOI

2017

A DFT+U investigation on methylamine decomposition catalyzed by Pt4 cluster supported on oxygen defective rutile(110) TiO2

Chemical Research in Chinese Universities

DOI

2017

A DFT study and micro-kinetic analysis of acetylene selective hydrogenation on Pd-doped Cu(111) surfaces

Applied Surface Science

DOI

2017

Periodic density functional theory analysis of direct methane conversion into ethylene and aromatic hydrocarbons catalyzed by Mo 4 C 2 /ZSM-5

Physical Chemistry Chemical Physics

DOI

2017

Partial Oxidation of Methane on Anatase and Rutile Defective TiO2 Supported Rh4 Cluster: A Density Functional Theory Study

The Journal of Physical Chemistry C

DOI

2017

CO Dissociation Mechanism on Pd-Doped Fe(100): Comparison with Cu/Fe(100)

The Journal of Physical Chemistry C

DOI

2017

Energy Transfer Dynamics of Formate Decomposition on Cu(110)

Angewandte Chemie

DOI

2017

Cover Picture: Energy Transfer Dynamics of Formate Decomposition on Cu(110) (Angew. Chem. Int. Ed. 13/2017)

Angewandte Chemie International Edition

DOI

2017

Titelbild: Energy Transfer Dynamics of Formate Decomposition on Cu(110) (Angew. Chem. 13/2017)

Angewandte Chemie

DOI

2017

The effect of potassium on steam-methane reforming on the Ni 4 /Al 2 O 3 surface: a DFT study

Catalysis Science & Technology

DOI

2017

Differentiation of the C–O and C–C bond scission mechanisms of 1-hexadecanol on Pt(111) and Ru(0001): a first principles analysis

Catalysis Science & Technology

DOI

2016

碱性介质中CO对甲醇在PtAu(111)和Pt(111)表面氧化生成甲酸的影响的第一性原理研究(英文)

《物理化学学报》

2016

DFT + U investigation on the adsorption and initial decomposition of methylamine by a Pt single-atom catalyst supported on rutile (110) TiO2

Applied Surface Science

DOI

2016

Reaction mechanism of ethylene glycol decomposition on Pt model catalysts: A density functional theory study

Applied Surface Science

DOI

2016

Density functional theoretical studies on the methanol adsorption and decomposition on Ru(0001) surfaces

Chemical Research in Chinese Universities

DOI

2016

Selective hydrogenation of acetylene over TiO 2 -supported PdAg cluster: carbon species effect

RSC Advances

DOI

2016

Computational study on gold-catalyzed (4 + 3) intramolecular cycloaddition of trienyne: mechanism, reactivity and selectivity

RSC Advances

DOI

2016

Theoretical investigations toward the [3 + 2]-dipolar cycloadditions of nitrones with vinyldiazoacetates catalyzed by Rh 2 (R-TPCP) 4 : mechanism and enantioselectivity

RSC Advances

DOI

2016

Facet Effect of Single-Crystalline Pd Nanocrystals for Aerobic Oxidation of 5-Hydroxymethyl-2-furfural

ACS Catalysis

DOI

2016

Ethanol Reaction on Co3O4(110) and Co(0001): A Microkinetic Model Analysis

The Journal of Physical Chemistry C

DOI

2016

A DFT Study and Microkinetic Simulation of Propylene Partial Oxidation on CuO (111) and CuO (100) Surfaces

The Journal of Physical Chemistry C

DOI

2016

Reaction Mechanism of Ethanol on Model Cobalt Catalysts: DFT Calculations

The Journal of Physical Chemistry C

DOI

2015

Reaction mechanism and Z ‐selectivity for chelated Ru ‐catalyzed AROCM of endic anhydride and propene: A DFT study

International Journal of Quantum Chemistry

DOI

2015

Oxygen-assisted water partial dissociation on copper: a model study

Physical Chemistry Chemical Physics

DOI

2015

Adsorption and decomposition of methylamine on a Pt(100) surface: a density functional theory study

RSC Advances

DOI

2015

Chemisorbed oxygen atom on the activation of C–H bond in methane: a Rh model study

RSC Advances

DOI

2015

Computational study on the mechanism and enantioselectivity of Rh 2 (S-PTAD) 4 catalyzed asymmetric [4+3] cycloaddition between vinylcarbenoids and dienes

RSC Advances

DOI

2015

Thermal Non-equilibrium Activation of Carbon Dioxide on Cu catalysts

DOI

2015

Selective Catalytic Hydrogenolysis of Carbon–Carbon σ Bonds in Primary Aliphatic Alcohols over Supported Metals

ACS Catalysis

DOI

2014

Origin of CO promoted methanol oxidation in alkaline media catalyzed by gold: A first-principle investigation

Catalysis Communications

DOI

2014

A density functional theory study of ethylene hydrogenation on MgO- and γ-Al 2 O 3 -supported carbon-containing Ir 4 clusters

Physical Chemistry Chemical Physics

DOI

2014

A DFT + U study of acetylene selective hydrogenation over anatase supported Pd a Ag b (a + b = 4) cluster

Physical Chemistry Chemical Physics

DOI

2014

Reaction mechanism of methylamine decomposition on Ru(0001): a density functional theory study

Journal of Molecular Modeling

DOI

2014

Dissociative adsorption of 2,3,7,8-TCDD on the surfaces of typical metal oxides: a first-principles density functional theory study

Physical Chemistry Chemical Physics

DOI

2013

苯乙烯在Ag(111)和Ag(110)表面环氧化反应结构敏感性的理论研究(英文)

《物理化学学报》

2013

A DFT study of methanol oxidation on Co3O4

Catalysis Communications

DOI

2013

Insight into the general rule for the activation of the X–H bonds (X = C, N, O, S) induced by chemisorbed oxygen atoms

Physical Chemistry Chemical Physics

DOI

2013

Acetate coverage effect on the reactivity of vinyl acetate synthesis on Pd/Au alloy surfaces

Journal of Energy Chemistry

DOI

2013

Reaction mechanism of ethanol decomposition on Mo2C(100) investigated by the first principles study

Journal of Molecular Catalysis A Chemical

DOI

2013

A first-principles study of CO hydrogenation into methane on molybdenum carbides catalysts

Surface Science

DOI

2013

Insight into the active phase of CO oxidation on Ni/Pt and NiO1−x/Pt model catalysts from a first principles investigation

Surface Science

DOI

2013

Structure-sensitivity of ethane hydrogenolysis over molybdenum carbides: A density functional theory study

Applied Surface Science

DOI

2013

Theoretical study of the adsorption and dissociation mechanism for methylamine on Pd(111)

Applied Surface Science

DOI

2013

Theoretical Investigation of Structure-Sensitivity of Styrene Epoxidation on Ag(111) and Ag(110) Surfaces

Acta Physico-Chimica Sinica

DOI

2012

Structure Sensitivity of CO Oxidation on Co3O4: A DFT Study

ChemPhysChem

DOI

2012

Selective oxidation of propylamine on oxygen-covered Au(111): a DFT study

Journal of Molecular Modeling

DOI

2012

Acetylene hydrogenation on anatase TiO2(101) supported Pd4 cluster: oxygen deficiency effect

Journal of Molecular Modeling

DOI

2012

Decomposition of methylamine on nitrogen atom modified Mo(100): a density functional theory study

Physical Chemistry Chemical Physics

DOI

2012

Cyclohexene Dehydrogenation to Produce Benzene on nAu/Pt(100) and nPt/Au(100) (n = 0, 1, 2) Surfaces From a First-Principles Study

The Journal of Physical Chemistry C

DOI

2012

A DFT+U study of acetylene selective hydrogenation on oxygen defective anatase (101) and rutile (110) TiO2 supported Pd4 cluster

The Journal of Chemical Physics

DOI

2011

The Mechanism of Low‐Temperature CO Oxidation on IB Group Metals and Metal Oxides

ChemCatChem

DOI

2011

Theoretical studies of adsorption property on Ir4/MgO and Ir4/γ-Al2O3

Journal of Natural Gas Chemistry

DOI

2011

Metal catalyzed ethylene epoxidation: A comparative density functional theory study

Journal of Natural Gas Chemistry

DOI

2011

Adsorption and dissociation of H2O on Cu2O(100): A computational study

Journal of Natural Gas Chemistry

DOI

2011

Why is metallic Pt the best catalyst for methoxy decomposition?

Journal of Natural Gas Chemistry

DOI

2011

Adsorption of cyclohexene and its dehydrogenation intermediates on nAu/Pt(100)(n = 0, 1, 2) surfaces: A DFT study

Journal of Natural Gas Chemistry

DOI

2011

C–H bond activation of methane on clean and oxygen pre-covered metals: A systematic theoretical study

Journal of Catalysis

DOI

2011

Theoretical study of 1,3-cyclohexadiene dehydrogenation on Pt (1 1 1), Pt3Sn/Pt (1 1 1), and Pt2Sn/Pt (1 1 1) surfaces

Journal of Catalysis

DOI

2010

Structure Sensitivity for Forward and Reverse Water-Gas Shift Reactions on Copper Surfaces: A DFT Study

The Journal of Physical Chemistry Letters

DOI

2010

DFT study of the structure sensitivity for the adsorption of methyl, methoxy, and formate on Ni(1 1 1), Ni(1 0 0), and Ni(1 1 0) surfaces

Journal of Molecular Structure THEOCHEM

DOI

2010

Methylamine decomposition on nickel surfaces: A density functional theory study

Surface Science

DOI

2010

Reaction mechanism of methanol decomposition on Pt‐based model catalysts: A theoretical study

Journal of Computational Chemistry

DOI

2010

First-principles analysis of the C–N bond scission of methylamine on Mo-based model catalysts

The Journal of Chemical Physics

DOI

2009

甲烷在清洁Pd(111)及氧改性的Pd(111)表面解离的密度泛函理论研究

Chinese Journal of Catalysis

2009

HCOO在Cu(110)、Ag(110)和Au(110)表面的吸附(英文)

《物理化学学报》

2009

甲胺在清洁及磷改性Mo(100)表面的解离

《物理化学学报》

2009

Selective oxidation of styrene on an oxygen‐adsorbed Cu(111): A comparison with Au(111)

Journal of Computational Chemistry

DOI

2009

Investigation the active site of methane dissociation on Ni-based catalysts: A first-principles analysis

Journal of Molecular Catalysis A Chemical

DOI

2009

The relationship between formate adsorption energy and electronic properties: A first principles density functional theory study

Science China Chemistry

DOI

2009

Methane combustion on Pd-based model catalysts: Structure sensitive or insensitive?

The Journal of Chemical Physics

DOI

2008

甲基、氨基和甲胺在清洁及C(N,O)改性的Mo(100)表面的吸附

《物理化学学报》

2008

含氮ZSM-5分子筛骨架中氮取代位置的密度泛函计算

《高等学校化学学报》

2008

ZSM-5分子筛氮化的密度泛函理论研究

Chinese Journal of Catalysis

2008

Adsorption of cyclohexene on nAu/Pt(1 0 0) (n= 0, 1, 2): A DFT study

Journal of Molecular Structure THEOCHEM

DOI

2008

Selective oxidation of styrene on an oxygen‐adsorbed Au(111): A density functional theory study

Journal of Computational Chemistry

DOI

2008

Characterization of methanethiolate on some transition metals: A first-principle density functional theory study

Journal of Molecular Structure THEOCHEM

DOI

2008

Density Functional Theory Study of Nitridation of ZSM-5 Zeolite

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION)

DOI

2007

Cu（100）表面HCOO对CO2吸附的稳定作用

《物理化学学报》

2007

Adsorption of Atoms on Cu Surfaces: A Density Functional Theory Study

Langmuir

DOI

2007

Detailed Mechanism for CO Oxidation on AuNi3(111) Extended Surface: A Density Functional Theory Study

The Journal of Physical Chemistry C

DOI

2007

Is the Preadsorbed Sulfur Atom Always Acting as a Poison for the Surface Reaction?

The Journal of Physical Chemistry C

DOI

2006

Effect of Pre-covered Oxygen on the Dehydrogenation Reactions over Copper Surface: A Density Functional Theory Study

The Journal of Physical Chemistry B

DOI

2006

DFT studies of methanol decomposition on Ni(100) surface: Compared with Ni(111) surface

Journal of Molecular Catalysis A Chemical

DOI

2006

A Systematic Density Functional Theory Study of the C−N Bond Cleavage of Methylamine on Metals

The Journal of Physical Chemistry B

DOI

2006

A systematic theoretical study of water dissociation on clean and oxygen-preadsorbed transition metals

Journal of Catalysis

DOI

2005

Why Is Formate Synthesis Insensitive to Copper Surface Structures?

The Journal of Physical Chemistry B

DOI

2005

Cluster and Periodic DFT Calculations: The Adsorption of Atomic Nitrogen on M(111) (M = Cu, Ag, Au) Surfaces

The Journal of Physical Chemistry B

DOI

2005

Kinetic Mechanism of Methanol Decomposition on Ni(111) Surface: A Theoretical Study

The Journal of Physical Chemistry B

DOI

2005

The relationship between adsorption energies of methyl on metals and the metallic electronic properties: A first‐principles DFT study

Journal of Computational Chemistry

DOI

2005

Characterization of methoxy adsorption on some transition metals: A first principles density functional theory study

The Journal of Chemical Physics

DOI

2004

Promotion of the water–gas shift reaction by pre-adsorbed oxygen on Cu(hkl) surfaces: a theoretical study

Journal of Molecular Structure THEOCHEM

DOI

2004

Cluster and periodic DFT calculations of adsorption and activation of CO2 on the Cu(hkl) surfaces

Surface Science

DOI

2003

CO在某些过渡金属表面吸附活化的DFT研究

《物理化学学报》

2003

Investigation of the kinetic properties for the forward and reverse WGS reaction by energetic analysis

Journal of Molecular Structure THEOCHEM

DOI

2003

A theoretical study of surface-structural sensitivity of the reverse water-gas shift reaction over Cu(hkl) surfaces

Surface Science

DOI

2002

Surface Structure Sensitivity of the Water−Gas Shift Reaction on Cu(hkl) Surfaces: A Theoretical Study

The Journal of Physical Chemistry B

DOI

2002

Interaction of the atoms (H, S, O, C) with the Cu(111) surface

Journal of Molecular Structure THEOCHEM

DOI

2001

Cu(111)、Ni(111)和Pd(111)催化水煤气变换反应活性的反应能学分析

《南开大学学报(自然科学版)》

2000

H2在某些金属表面解离吸附热的近似计算

《化学通报(中英文)》

2000

Investigation of the active sites of CO2 hydrogenation to methanol over a Cu-based catalyst by the UBI-QEP approach

Surface Science

DOI

1998

水煤气变换反应的微观动力学分析──Cu基催化剂上H2S中毒失活原因的 Monte Carlo 模拟研究

《燃料化学学报(中英文)》

1998

水煤气变换反应的微观动力学分析——钾影响铜催化剂活性的MonteCarlo模拟研究

《分子催化(中英文)》

1998

Cu/ZnO上CO-H2合成甲醇表面反应机理的Monte Carlo模拟

《低碳化学与化工》

1998

合成甲醇Cu基催化剂结构敏感性的模拟

《物理化学学报》

1998

不同金属催化水煤气变换反应活性的Monte Carlo模拟研究

《化学学报》

1997

Cu/ZnO催化剂上逆向水煤气变换反应反应机理的MonteCarlo模拟

《燃料化学学报(中英文)》

2017

甲酸在单金属Pt催化剂上分解机理的理论研究

《第十三届全国量子化学会议论文集——第一分会：电子结构理论与计算方法》

2008

水在金属氧化物表面吸附的密度泛函理论研究

《中国化学会第26届学术年会理论化学方法和应用分会场论文集》

2008

醋酸乙烯在Pd/Au合金表面反应机理的第一性原理研究

《中国化学会第26届学术年会理论化学方法和应用分会场论文集》

2008

苯在n Au/Pt(100)(n=0,1,2)三种模板催化剂上吸附行为:密度泛函比较研究

《中国化学会第26届学术年会理论化学方法和应用分会场》

2005

HCOO在过渡金属表面吸附的理论研究

《中国化学会第九届全国量子化学学术会议暨庆祝徐光宪教授从教六十年论文摘要集》

2005

甲胺在清洁及修饰Mo(100)表面吸附解离的理论研究

《第九届全国化学动力学会议论文摘要集》