Quantitative Studies of the Key Aspects in Selective Acetylene Hydrogenation on Pd(111) by Microkinetic Modeling with Coverage Effects and Molecular Dynamics

Quantitative Insights into the Reaction Mechanism for the Direct Synthesis of H2O2 over Transition Metals: Coverage-Dependent Microkinetic Modeling

(2021) Zihao Yao et al.   ACS Catalysis

Impact of Active Site Density on Oxygen Reduction Reactions Using Monodispersed Fe–N–C Single-Atom Catalysts

(2020) Yulan Han et al.   ACS Applied Materials & Interfaces

Identification of the active sites and mechanism for partial methane oxidation to methanol over copper-exchanged CHA zeolites

(2020) Yu Mao et al.   Science China-Chemistry

Critical Hydrogen Coverage Effect on the Hydrogenation of Ethylene Catalyzed by δ-MoC(001): An Ab Initio Thermodynamic and Kinetic Study

(2020) Carlos Jimenez-Orozco et al.   ACS Catalysis

Catalytic Selectivity Sharp Increase in Acetylene Semi-hydrogenation on Pd Achieved by Machine Learning Simulation Guided Experiment

(2020) Xiao-Tian Li et al.   ACS Catalysis

Activation and Spillover of Hydrogen on Sub-1 nm Palladium Nanoclusters Confined within Sodalite Zeolite for the Semi-Hydrogenation of Alkynes

(2019) Shuai Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Selective Acetylene Hydrogenation over Single-Atom Alloy Nanoparticles by Kinetic Monte Carlo

(2019) Mikkel Jørgensen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identifying the general trend of activity of non-stoichiometric metal oxide phases for CO oxidation on Pd(111)

(2019) Ziyun Wang et al.   Science China-Chemistry

Quantitative Determination of C-C Coupling Mechanisms and Detailed Analyses on the Activity and Selectivity for Fischer-Tropsch Synthesis on Co(0001): Microkinetic Modelling with Coverage Effects

(2019) Zihao Yao et al.   ACS Catalysis

Examination of the key issues in microkinetics: CO oxidation on Rh(1 1 1)

(2019) Chenxi Guo et al.   JOURNAL OF CATALYSIS

Improved Prediction for the Methane Activation Mechanism on Rutile Metal Oxides by a Machine Learning Model with Geometrical Descriptors

(2019) Jiayan Xu et al.   Journal of Physical Chemistry C

Quantitative Studies of the Coverage Effects on Microkinetic Simulations for NO Oxidation on Pt(111)

(2019) Yunxuan Ding et al.   Journal of Physical Chemistry C

A first-principles microkinetic study on the hydrogenation of carbon dioxide over Cu(211) in the presence of water

(2019) Xitong Sun et al.   Science China-Chemistry

Cobalt–Salen-Based Porous Ionic Polymer: The Role of Valence on Cooperative Conversion of CO2 to Cyclic Carbonate

(2019) Jing Li et al.   ACS Applied Materials & Interfaces

Coverage Effect on the Activity of the Acetylene Semihydrogenation over Pd–Sn Catalysts: A Density Functional Theory Study

(2018) Jiubing Zhao et al.   Journal of Physical Chemistry C

Evaluating the Risk of C–C Bond Formation during Selective Hydrogenation of Acetylene on Palladium

(2018) Emanuele Vignola et al.   ACS Catalysis

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

(2018) Chenxi Guo et al.   Journal of Physical Chemistry C

Isolated Single-Atom Pd Sites in Intermetallic Nanostructures: High Catalytic Selectivity for Semihydrogenation of Alkynes

(2017) Quanchen Feng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Degree of Rate Control: A Powerful Tool for Catalysis Research

(2017) Charles T. Campbell   ACS Catalysis

Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production

(2016) Nuoya Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Seven chemical separations to change the world

(2016) David S. Sholl et al.   NATURE

Importance of surface carbide formation on the activity and selectivity of Pd surfaces in the selective hydrogenation of acetylene

(2016) Bo Yang et al.   SURFACE SCIENCE

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

(2016) Jian-Fu Chen et al.   ACS Catalysis

Influence of surface structures, subsurface carbon and hydrogen, and surface alloying on the activity and selectivity of acetylene hydrogenation on Pd surfaces: A density functional theory study

(2013) Bo Yang et al.   JOURNAL OF CATALYSIS

Structure sensitivity of selective acetylene hydrogenation over the catalysts with shape-controlled palladium nanoparticles

(2012) A. E. Yarulin et al.   KINETICS AND CATALYSIS

Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations

(2012) Georgios Kyriakou et al.   SCIENCE

Origin of the Increase of Activity and Selectivity of Nickel Doped by Au, Ag, and Cu for Acetylene Hydrogenation

(2012) Bo Yang et al.   ACS Catalysis

Umbrella sampling

(2011) Johannes Kästner   Wiley Interdisciplinary Reviews-Computational Molecular Science

Understanding Trends in Catalytic Activity: The Effect of Adsorbate–Adsorbate Interactions for CO Oxidation Over Transition Metals

(2010) Lars C. Grabow et al.   TOPICS IN CATALYSIS

Hydrogenation of acetylene–ethylene mixtures over Pd and Pd–Ag alloys: First-principles-based kinetic Monte Carlo simulations

(2009) Donghai Mei et al.   JOURNAL OF CATALYSIS

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

On the Role of Surface Modifications of Palladium Catalysts in the Selective Hydrogenation of Acetylene

(2008) Felix Studt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Understanding Palladium Hydrogenation Catalysts: When the Nature of the Reactive Molecule Controls the Nature of the Catalyst Active Phase

(2008) Detre Teschner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ab initiocalculations of free-energy reaction barriers

(2008) T Bucko   JOURNAL OF PHYSICS-CONDENSED MATTER

Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving the Complex Reaction Network

(2008) Hui-Fang Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

(2008) F. Studt et al.   SCIENCE