Haifeng Wang

发表

Theoretical insight into methanol steam reforming on indium oxide with different coordination environments

Jinglin Wang, P. Hu, Haifeng Wang, 2018, Science China Chemistry.

Theory and applications of surface micro-kinetics in the rational design of catalysts using DFT calculations

Yu Mao, P. Hu, Haifeng Wang, 2018 .

Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations

Yu Mao, P. Hu, Haifeng Wang, 2017 .

Oxygen vacancies and alkaline metal boost CeO2 catalyst for enhanced soot combustion activity: A first-principles evidence

G. Lu, Haifeng Wang, Chao Wang, 2021 .

Maximizing the localized relaxation: the origin of the outstanding oxygen storage capacity of kappa-Ce2Zr2O8.

G. Lu, P. Hu, Yanglong Guo, 2009, Angewandte Chemie.

Direct Transformation of Glycerol to Propanal using Zirconium Phosphate-Supported Bimetallic Catalysts.

Zhenshan Hou, Yan Cui, Honghui Gong, 2020, ChemSusChem.

Insights into the selective catalytic reduction of NO by NH3 over Mn3O4(110): a DFT study coupled with microkinetic analysis

P. Hu, Haifeng Wang, Haiyang Yuan, 2018, Science China Chemistry.

Understanding the Dual Active Sites of the FeO/Pt(111) Interface and Reaction Kinetics: Density Functional Theory Study on Methanol Oxidation to Formaldehyde

Yadong Li, Yu Mao, P. Hu, 2017 .

Tracking motion trajectories of individual nanoparticles using time-resolved current traces† †Electronic supplementary information (ESI) available: Experimental details and adsorption energy. See DOI: 10.1039/c6sc04582k Click here for additional data file.

H. Tian, Y. Long, Yilun Ying, 2016, Chemical science.

Significant enhancement of the selectivity of propylene epoxidation for propylene oxide: a molecular oxygen mechanism.

G. Lu, P. Hu, Yanglong Guo, 2017, Physical chemistry chemical physics : PCCP.

Cooperative Motion in Water-Methanol Clusters Controls the Reaction Rates of Heterogeneous Photocatalytic Reactions.

Min Zhou, Haifeng Wang, Yefeng Yao, 2021, Journal of the American Chemical Society.

Highly Efficient Epoxidation of Allylic Alcohols with Hydrogen Peroxide Catalyzed by Peroxoniobate-Based Ionic Liquids

C. Chen, Yefeng Yao, Zhenshan Hou, 2016 .

NO Oxidation on Platinum Group Metals Oxides: First Principles Calculations Combined with Microkinetic Analysis

G. Lu, P. Hu, Yanglong Guo, 2009 .

A novel heterogeneous Co(II)-Fenton-like catalyst for efficient photodegradation by visible light over extended pH

J. Mi, Zuofeng Chen, Haifeng Wang, 2020, Science China Chemistry.

Porphyrin sensitizers with modified indoline donors for dye-sensitized solar cells

Yongshu Xie, Jing Zhang, Haifeng Wang, 2018 .

A {0001} faceted single crystal NiS nanosheet electrocatalyst for dye-sensitised solar cells: sulfur-vacancy induced electrocatalytic activity.

Porun Liu, Huijun Zhao, Yibing Li, 2014, Chemical communications.

Hydrogen Spillover-Bridged Volmer/Tafel Processes Enabling Ampere-Level Current Density Alkaline Hydrogen Evolution Reaction under Low Overpotential.

Peng Liu, M. Al-Mamun, H. Yin, 2022, Journal of the American Chemical Society.

Ce0.3Zr0.7O1.88N0.12 solid solution as a stable photocatalyst for visible light driven water splitting

H. Yang, X. Wang, P. Hu, 2018 .

Insight into the NH3-Assisted Selective Catalytic Reduction of NO on β-MnO2(110): Reaction Mechanism, Activity Descriptor, and Evolution from a Pristine State to a Steady State

P. Hu, Haifeng Wang, Haiyang Yuan, 2018, ACS Catalysis.

Breaking through the Peak Height Limit of the Volcano-Shaped Activity Curve for Metal Catalysts: Role of Distinct Surface Structures on Transition Metal Oxides

Jinglin Wang, P. Hu, Haifeng Wang, 2021, The Journal of Physical Chemistry C.

Perspective: Photocatalytic reduction of CO2 to solar fuels over semiconductors.

P. Hu, C. Peng, Haifeng Wang, 2017, The Journal of chemical physics.

Universal Skeleton Feature of the Three-Dimensional Volcano Surface and the Thermodynamic Rule in Locating the Catalyst in Heterogeneous Catalysis

P. Hu, Haifeng Wang, Jianfu Chen, 2021, ACS Catalysis.

The effects of the Pd chemical state on the activity of Pd/Al2O3 catalysts in CO oxidation

Yanhui Zhang, G. Lu, Yanqin Wang, 2014 .

Improved Performance of Nickel Boride by Phosphorus Doping as an Efficient Electrocatalyst for the Oxidation of 5-Hydroxymethylfurfural to 2,5-Furandicarboxylic Acid

Xiao-hui Liu, Yanqin Wang, Haifeng Wang, 2020 .

Multiple configurations of the two excess 4f electrons on defective CeO2(111): Origin and implications

Xue-qing Gong, G. Lu, P. Hu, 2009 .

Examining the redox and formate mechanisms for water-gas shift reaction on Au/CeO2 using density functional theory

Jun Cheng, P. Hu, Y. Chen, 2008 .

Insight into room-temperature catalytic oxidation of NO by CrO2(110): A DFT study

P. Hu, Haifeng Wang, Jianfu Chen, 2019, Chinese Chemical Letters.

Computational Simulation of Trapped Charge Carriers in TiO2 and Their Impacts on Photocatalytic Water Splitting

Xue-qing Gong, Dong Wang, P. Hu, 2019, ACS Symposium Series.

Achieving Theory–Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling

Haifeng Wang, Wenbo Xie, Jianfu Chen, 2022, Accounts of chemical research.

New insight into mechanisms in water-gas-shift reaction on Au/CeO2(111): a density functional theory and kinetic study.

C. Hardacre, P. Hu, R. Burch, 2011, Faraday discussions.

Crystal Structural Effect of AuCu Alloy Nanoparticles on Catalytic CO Oxidation.

M. Chi, Shouheng Sun, Jinshui Zhang, 2017, Journal of the American Chemical Society.

2D Monolayer MoS2–Carbon Interoverlapped Superstructure: Engineering Ideal Atomic Interface for Lithium Ion Storage

Yanjie Hu, Shaojun Guo, Ling Zhang, 2015, Advanced materials.

CATKINAS: A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening

Haifeng Wang, Jianfu Chen, Menglei Jia, 2020, J. Comput. Chem..

The effects of the presence of metal Fe in the CO oxidation over Ir/FeOx catalyst

G. Lu, Yanglong Guo, Yun Guo, 2015 .

Evidence to challenge the universality of the Horiuti-Polanyi mechanism for hydrogenation in heterogeneous catalysis: origin and trend of the preference of a non-Horiuti-Polanyi mechanism.

Xue-qing Gong, P. Hu, J. Rooney, 2013, Journal of the American Chemical Society.

Direct hydrodeoxygenation of raw woody biomass into liquid alkanes

Xue-qing Gong, Xiao-hui Liu, Sihai Yang, 2016, Nature Communications.

Insight into the Surface-Tuned Activity and Cl2/HCl Selectivity in the Catalytic Oxidation of Vinyl Chloride over Co3O4(110) versus (001): A DFT Study

Yanglong Guo, Yun Guo, Haifeng Wang, 2021, The Journal of Physical Chemistry C.

Understanding catalytic reactions over zeolites: A density functional theory study of selective catalytic reduction of NOX by NH3 over Cu-SAPO-34

Yu Mao, P. Hu, Haifeng Wang, 2016 .

Theoretical investigation of NH3‐SCR processes over zeolites: A review

Yu Mao, P. Hu, Haifeng Wang, 2015 .

Oxygen vacancy formation in CeO2 and Ce(1-x)Zr(x)O2 solid solutions: electron localization, electrostatic potential and structural relaxation.

Xue-qing Gong, G. Lu, P. Hu, 2012, Physical chemistry chemical physics : PCCP.

Activity Self-Optimization Steered by Dynamically Evolved Fe3+@Fe2+ Double-Center on Fe2O3 Catalyst for NH3-SCR

Han Yang, Haifeng Wang, Haiyang Yuan, 2022, JACS Au.

(2×1) Reconstruction Mechanism of Rutile TiO2(011) Surface.

Haifeng Wang, Jianfu Chen, Menglei Jia, 2023, ACS nano.

Computational Simulation of Rare Earth Catalysis

Xue-qing Gong, G. Lu, P. Hu, 2014 .

Au on (111) and (110) surfaces of CeO2: A density-functional theory study

Ming-Hsien Lee, P. Hu, Y. Chen, 2008 .

Towards the circular economy: converting aromatic plastic waste back to arenes over Ru/Nb2O5 catalyst.

Xiao-hui Liu, S. Furukawa, N. Yan, 2020, Angewandte Chemie.

Mass Transport and Electron Transfer at the Electrochemical-Confined Interface.

Y. Long, P. Hu, Haifeng Wang, 2023, The journal of physical chemistry letters.

Theoretical insights into how the first C-C bond forms in the methanol-to-olefin process catalysed by HSAPO-34.

P. Hu, C. Peng, Haifeng Wang, 2016, Physical chemistry chemical physics : PCCP.

Mechanisms of Caromatic-C bonds cleavage in lignin over NbOx-supported Ru catalyst

Xiao-hui Liu, Yanqin Wang, Haifeng Wang, 2021 .

Amorphous Catalysis: Machine Learning Driven High-Throughput Screening of Superior Active Site for Hydrogen Evolution Reaction

P. Hu, Haifeng Wang, Jiawei Zhang, 2020 .

The search for efficient electrocatalysts as counter electrode materials for dye-sensitized solar cells: mechanistic study, material screening and experimental validation

Yun Wang, Porun Liu, Huijun Zhao, 2015 .

Towards the Circular Economy: Converting Aromatic Plastic Waste Back to Arenes over a Ru/Nb 2 O 5 Catalyst

Xiao-hui Liu, S. Furukawa, N. Yan, 2021, Angewandte Chemie.

Pd single-atom monolithic catalyst: Functional 3D structure and unique chemical selectivity in hydrogenation reaction

Yadong Li, Dingsheng Wang, Min Zhou, 2021, Science China Materials.

Phase Transition Kinetics of MAPbI3 for Tetragonal-to-Orthorhombic Evolution

Haifeng Wang, Jiawei Wu, Jianfu Chen, 2023, JACS Au.

Identifying the Role of Photogenerated Holes in Photocatalytic Methanol Dissociation on Rutile TiO2(110)

P. Hu, C. Peng, Haifeng Wang, 2017 .

Identifying the key obstacle in photocatalytic oxygen evolution on rutile TiO2

Dong Wang, Tian Sheng, Haifeng Wang, 2018, Nature Catalysis.

First-Principles Insight into the Degradation Mechanism of CH3NH3PbI3 Perovskite: Light-Induced Defect Formation and Water Dissociation

C. Peng, Haifeng Wang, Jianfu Chen, 2018, The Journal of Physical Chemistry C.

Structural origin: water deactivates metal oxides to CO oxidation and promotes low-temperature CO oxidation with metals.

G. Lu, P. Hu, R. Kavanagh, 2012, Angewandte Chemie.

A Simple Method To Locate the Optimal Adsorption Energy for the Best Catalysts Directly

Yu Mao, P. Hu, Haifeng Wang, 2019, ACS Catalysis.

Optimally Selecting Photo- and Electrocatalysis to Facilitate CH4 Activation on TiO2(110) Surface: Localized Photoexcitation versus Global Electric-Field Polarization

Min Zhou, Haifeng Wang, 2021, JACS Au.

Insight into Room-Temperature Catalytic Oxidation of Nitric oxide by Cr2O3: A DFT Study

P. Hu, Haifeng Wang, Wende Hu, 2018 .

Exploring dynamic interactions of single nanoparticles at interfaces for surface-confined electrochemical behavior and size measurement

P. Hu, Wei Ma, Haifeng Wang, 2020, Nature Communications.

Direct catalytic conversion of furfural to 1,5-pentanediol by hydrogenolysis of the furan ring under mild conditions over Pt/Co2AlO4 catalyst.

Xiao-hui Liu, Jiawen Ren, G. Lu, 2011, Chemical communications.

Insight into the Superior Catalytic Activity of MnO2 for Low-Content NO Oxidation at Room Temperature

P. Hu, Yanglong Guo, Haifeng Wang, 2018, The Journal of Physical Chemistry C.

Activity Trend for Low-Concentration NO Oxidation at Room Temperature on Rutile-Type Metal Oxides

P. Hu, Haifeng Wang, Haiyang Yuan, 2018, ACS Catalysis.

Reversibility Iteration Method for Understanding Reaction Networks and for Solving Microkinetics in Heterogeneous Catalysis

Yu Mao, Jianfu Chen, Haifeng Wang, 2016 .

Possibility of designing catalysts beyond the traditional volcano curve: a theoretical framework for multi-phase surfaces† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5sc01732g

P. Hu, Haifeng Wang, Ziyun Wang, 2015, Chemical science.

An understanding and implications of the coverage of surface free sites in heterogeneous catalysis.

G. Lu, P. Hu, Yanglong Guo, 2009, The Journal of chemical physics.

Origin of Water-Induced Deactivation of MnO2-Based Catalyst for Room-Temperature NO Oxidation: A First-Principles Microkinetic Study

H. Yang, Haifeng Wang, Haiyang Yuan, 2021 .

Revealing the boosting role of NO for soot combustion over CeO2(111): A first-principles microkinetic modeling

Guisheng Wu, Yun Guo, Haifeng Wang, 2021, Molecular Catalysis.

Revealing the Volcano-Shaped Activity Trend of Triiodide Reduction Reaction: A DFT Study Coupled with Microkinetic Analysis

Jun Jiang, Dong Wang, P. Hu, 2016 .

Insight into the photoexcitation effect on the catalytic activation of H2 and C-H bonds on TiO2(110) surface

Min Zhou, Haifeng Wang, 2022, Chinese Chemical Letters.

Resolving the Intricate Mechanism and Selectivity of Syngas Conversion on Reduced ZnCr2Ox: A Quantitative Study from DFT and Microkinetic Simulations

Haifeng Wang, Jianfu Chen, P. Hu, 2021, ACS Catalysis.

Resolving the Two-Track Scaling Trend for Adsorbates on Rutile-Type Metal Oxides: New Descriptors for Adsorption Energies

Haifeng Wang, Chuan Zhou, P. Hu, 2021, The Journal of Physical Chemistry C.

A general doping rule: rational design of Ir-doped catalysts for the oxygen evolution reaction.

P. Hu, Haifeng Wang, Haiyang Yuan, 2020, Chemical communications.

Towards the object-oriented design of active hydrogen evolution catalysts on single-atom alloys

H. Yang, P. Liu, Haifeng Wang, 2021, Chemical science.

SSIA: A sensitivity-supervised interlock algorithm for high-performance microkinetic solving.

P. Hu, Haifeng Wang, Jianfu Chen, 2021, The Journal of chemical physics.

Diffusion Coupling Kinetics in Multisite Catalysis: A Microkinetic Framework

Yu Mao, Haifeng Wang, Jianfu Chen, 2023, ACS Catalysis.

Understanding the Dynamic Potential Distribution at the Electrode Interface by Stochastic Collision Electrochemistry.

P. Hu, Wei Ma, Haifeng Wang, 2021, Journal of the American Chemical Society.

Gold Segregation Improves Electrocatalytic Activity of Icosahedron Au@Pt nanocluster: insights from machine learning

P. Hu, Haifeng Wang, Jianfu Chen, 2021 .

Surface hydrogen bonding can enhance photocatalytic H2 evolution efficiency

Huijun Zhao, H. Yang, W. Fang, 2013 .

Identifying Catalytically Active Mononuclear Peroxoniobate Anion of Ionic Liquids in the Epoxidation of Olefins

Difan Li, Yefeng Yao, Zhenshan Hou, 2018 .

Structural and Composition Evolution of Palladium Catalyst for CO Oxidation under Steady-State Reaction Conditions

Haifeng Wang, Jiawei Wu, Jianfu Chen, 2023, The Journal of Physical Chemistry C.

Alkali-assisted mild aqueous exfoliation for single-layered and structure-preserved graphitic carbon nitride nanosheets.

Jianlin Shi, Gengnan Li, Liang Li, 2017, Journal of colloid and interface science.

An effective structural descriptor to quantify the reactivity of lattice oxygen in CeO2 subnano-clusters.

P. Hu, Haifeng Wang, Chuan Zhou, 2020, Physical chemistry chemical physics : PCCP.

An efficient NixZryO catalyst for hydrogenation of bio-derived methyl levulinate to γ-valerolactone in water under low hydrogen pressure

Xiao-hui Liu, Yanqin Wang, Qineng Xia, 2018, Applied Catalysis B: Environmental.

The critical role of electrochemically activated adsorbates in neutral OER

Huisheng Peng, Liping Wang, Hao Song, 2020, Science China Materials.

Unique Trapped Dimer State of the Photogenerated Hole in Hybrid Orthorhombic CH3NH3PbI3 Perovskite: Identification, Origin, and Implications.

Jinglin Wang, P. Hu, C. Peng, 2017, Nano letters.

First-Principles Determination of CO Adsorption and Desorption on Pt(111) in the Free Energy Landscape

Dong Wang, P. Hu, Chenxi Guo, 2018 .

Identifying the distinct features of geometric structures for hole trapping to generate radicals on rutile TiO₂(110) in photooxidation using density functional theory calculations with hybrid functional.

Dong Wang, P. Hu, Haifeng Wang, 2015, Physical chemistry chemical physics : PCCP.

Active sites on hydrogen evolution photocatalyst

Huijun Zhao, H. Yang, P. Hu, 2013 .

An Atom-Pair Design Strategy for Optimizing the Synergistic Electron Effects of Catalytic Sites in NO Selective Reduction.

Haifeng Wang, Xingfu Tang, Liwei Chen, 2022, Angewandte Chemie.

Batteries: 2D Monolayer MoS2–Carbon Interoverlapped Superstructure: Engineering Ideal Atomic Interface for Lithium Ion Storage (Adv. Mater. 24/2015)

Yanjie Hu, Shaojun Guo, Ling Zhang, 2015 .

Identifying the Activity Origin of a Single-Atom Au1/Nb2O5 Catalyst for Hydrodeoxygenation of Methylcatechol: A Stable Substitutional Au+ Site

Yongfeng Hu, Yanqin Wang, Yong Guo, 2023, ACS Catalysis.

Unexpected C–C Bond Cleavage Mechanism in Ethylene Combustion at Low Temperature: Origin and Implications

Xiao-hui Liu, G. Lu, Dong Wang, 2016 .

Ruthenium Single-Atom Anchored in Polyoxometalate-Ionic Liquids for N-Formylation of Amines with CO2 and H2

Y. Liu, Yuan Ma, Zhenshan Hou, 2023, ACS Catalysis.

A Cationic Ru(II) Complex Intercalated into Zirconium Phosphate Layers Catalyzes Selective Hydrogenation via Heterolytic Hydrogen Activation

Zhenshan Hou, Honghui Gong, Xiuge Zhao, 2021 .

First principles study of Fenton reaction catalyzed by FeOCl: reaction mechanism and location of active site

P. Hu, Haifeng Wang, X. Ji, 2018, Rare Metals.

A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO2: Electrostatic Interaction and Structural Relaxation

Xue-qing Gong, G. Lu, P. Hu, 2009 .

Local atomic structure modulations activate metal oxide as electrocatalyst for hydrogen evolution in acidic water

Huijun Zhao, P. Liu, Zhenzhong Yang, 2015, Nature Communications.

Catalyst screening: Refinement of the origin of the volcano curve and its implication in heterogeneous catalysis

Yu Mao, P. Hu, Haifeng Wang, 2015 .

Maximizing the Localized Relaxation: The Origin of the Outstanding Oxygen Storage Capacity of ϰ‐Ce2Zr2O8

P. Hu, Yanglong Guo, Haifeng Wang, 2009 .

Unique Trapped Dimer State of the Photogenerated Hole in Hybrid Orthorhombic CH3NH3PbI3 Perovskite: Identification, Origin, and Implications.

Jinglin Wang, P. Hu, C. Peng, 2017, Nano letters.

Facet-Dependent Catalytic Activity of Platinum Nanocrystals for Triiodide Reduction in Dye-Sensitized Solar Cells

Xiao Hua Yang, Huijun Zhao, D. Wang, 2013, Scientific Reports.

Molecular Adsorption Kinetics: Nonlinear Entropy–Enthalpy Loss Quantified by Constrained AIMD and Insights into the Adsorption-Site Determination on Metal Oxides

P. Hu, C. Peng, Haifeng Wang, 2021 .

Topology-Determined Structural Genes Enable Data-Driven Discovery and Intelligent Design of Potential Metal Oxides for Inert C-H Bond Activation.

Haifeng Wang, Chuan Zhou, P. Hu, 2023, Journal of the American Chemical Society.

Crystal Structural Effect of AuCu Alloy Nanoparticles on Catalytic CO Oxidation.

M. Chi, Shouheng Sun, Jinshui Zhang, 2017, Journal of the American Chemical Society.

Theoretical insights into how the first C-C bond forms in the methanol-to-olefin process catalysed by HSAPO-34.

C. Peng, Haifeng Wang, Peijun Hu, 2016, Physical chemistry chemical physics : PCCP.