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

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

(2019) Jian-Fu Chen et al.   ACS Catalysis

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

First-principles kinetic study on benzene alkylation with ethanol vs. ethylene in H-ZSM-5

(2019) Dong Wang et al.   JOURNAL OF CATALYSIS

Micki: A python-based object-oriented microkinetic modeling code

(2019) Eric D. Hermes et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2019) Chenxi Guo et al.   JOURNAL OF CATALYSIS

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

Microkinetic Analysis and Scaling Relations for Catalyst Design

(2018) Ali Hussain Motagamwala et al.   Annual Review of Chemical and Biomolecular Engineering

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

(2018) Haiyang Yuan et al.   ACS Catalysis

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

(2018) Jiamin Jin et al.   CHINESE CHEMICAL LETTERS

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

(2018) Haiyang Yuan et al.   Journal of Physical Chemistry C

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

(2018) Haiyang Yuan et al.   ACS Catalysis

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

(2017) Mingxia Yang et al.   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

(2017) Zongjia Chen et al.   ACS Catalysis

Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

(2016) Jeffrey Greeley   Annual Review of Chemical and Biomolecular Engineering

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

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

Ethylene glycol reforming on Pt(111): first-principles microkinetic modeling in vapor and aqueous phases

(2016) Muhammad Faheem et al.   Catalysis Science & Technology

Catalysis mechanisms of CO2 and CO methanation

(2016) Bin Miao et al.   Catalysis Science & Technology

CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends

(2015) Andrew J. Medford et al.   CATALYSIS LETTERS

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

(2015) Dong Wang et al.   ACS Catalysis

The Optimally Performing Fischer-Tropsch Catalyst

(2014) Ivo A. W. Filot et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical investigation of the hydrodeoxygenation of methyl propionate over Pd (111) model surfaces

(2014) Sina Behtash et al.   Catalysis Science & Technology

Advanced solution methods for microkinetic models of catalytic reactions: A methanol synthesis case study

(2013) Patricia Rubert-Nason et al.   AICHE JOURNAL

Microkinetic analysis and mechanism of the water gas shift reaction over copper catalysts

(2011) Rostam J. Madon et al.   JOURNAL OF CATALYSIS

On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides

(2011) A. Vojvodic et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates

(2009) Carsten Stegelmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Towards the computational design of solid catalysts

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

Rate Control and Reaction Engineering

(2009) J. K. Norskov et al.   SCIENCE

Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces

(2008) Eva M. Fernández et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mechanism of the Water Gas Shift Reaction on Pt:  First Principles, Experiments, and Microkinetic Modeling

(2008) Lars C. Grabow et al.   Journal of Physical Chemistry C

Utilization of the Three-Dimensional Volcano Surface To Understand the Chemistry of Multiphase Systems in Heterogeneous Catalysis

(2008) Jun Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY