Strategy to improve catalytic trend predictions for methane oxidation and reforming

The role of vdW interactions in coverage dependent adsorption energies of atomic adsorbates on Pt(111) and Pd(111)

(2016) Hari Thirumalai et al.   SURFACE SCIENCE

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

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

The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts

(2015) Felix Studt et al.   ChemCatChem

On the role of the surface oxygen species during A–H (A = C, N, O) bond activation: a density functional theory study

(2015) Jong Suk Yoo et al.   CHEMICAL COMMUNICATIONS

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

(2015) Andrew J. Medford et al.   JOURNAL OF CATALYSIS

Degree of rate control approach to computational catalyst screening

(2015) Christopher A. Wolcott et al.   JOURNAL OF CATALYSIS

Predicting Promoter-Induced Bond Activation on Solid Catalysts Using Elementary Bond Orders

(2015) Charlie Tsai et al.   Journal of Physical Chemistry Letters

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

(2015) Jess Wellendorff et al.   SURFACE SCIENCE

Surface Reaction Kinetics of Steam- and CO2-Reforming as Well as Oxidation of Methane over Nickel-Based Catalysts

(2015) Karla Delgado et al.   Catalysts

Trends in the Hydrodeoxygenation Activity and Selectivity of Transition Metal Surfaces

(2014) Adam C. Lausche et al.   CATALYSIS LETTERS

A review of dry (CO2) reforming of methane over noble metal catalysts

(2014) Devendra Pakhare et al.   CHEMICAL SOCIETY REVIEWS

Probing the Coverage Dependence of Site and Adsorbate Configurational Correlations on (111) Surfaces of Late Transition Metals

(2014) Zhongnan Xu et al.   Journal of Physical Chemistry C

Assessing the reliability of calculated catalytic ammonia synthesis rates

(2014) A. J. Medford et al.   SCIENCE

Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition

(2014) Jong Suk Yoo et al.   ACS Catalysis

Coverage-Induced Conformational Effects on Activity and Selectivity: Hydrogenation and Decarbonylation of Furfural on Pd(111)

(2014) Shengguang Wang et al.   ACS Catalysis

Scaling relations between adsorption energies for computational screening and design of catalysts

(2014) Matthew M. Montemore 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

Methane Dry Reforming at High Temperature and Elevated Pressure: Impact of Gas-Phase Reactions

(2013) Lea C. S. Kahle et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces

(2013) Adam C. Lausche et al.   JOURNAL OF CATALYSIS

In silicosearch for novel methane steam reforming catalysts

(2013) Yue Xu et al.   NEW JOURNAL OF PHYSICS

Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols

(2013) Andrew J. Medford et al.   TOPICS IN CATALYSIS

Microkinetics of steam methane reforming on platinum and rhodium metal surfaces

(2012) Tianwei Zhu et al.   JOURNAL OF CATALYSIS

Recent Advances in Preferential Oxidation of CO Reaction over Platinum Group Metal Catalysts

(2012) Kuo Liu et al.   ACS Catalysis

Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4

(2011) Lars C. Grabow et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

(2011) Jens S. Hummelshøj et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Elementary Steps, the Role of Chemisorbed Oxygen, and the Effects of Cluster Size in Catalytic CH4–O2 Reactions on Palladium

(2011) Ya-Huei (Cathy) Chin et al.   Journal of Physical Chemistry C

Reactivity of Chemisorbed Oxygen Atoms and Their Catalytic Consequences during CH4–O2Catalysis on Supported Pt Clusters

(2011) Ya-Huei(Cathy) Chin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Mechanism of Methanol Synthesis on Cu through CO2and CO Hydrogenation

(2011) L. C. Grabow et al.   ACS Catalysis

Simple model explaining and predicting coverage-dependent atomic adsorption energies on transition metal surfaces

(2010) Nilay İnoğlu et al.   PHYSICAL REVIEW B

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

A C1microkinetic model for methane conversion to syngas on Rh/Al2O3

(2009) Matteo Maestri et al.   AICHE JOURNAL

Steam reforming of methane, ethane, propane, butane, and natural gas over a rhodium-based catalyst

(2009) Benjamin T. Schädel et al.   CATALYSIS TODAY

Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces

(2009) T. Jiang et al.   Journal of Physical Chemistry C

Towards the computational design of solid catalysts

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

Dominant Reaction Pathways in the Catalytic Partial Oxidation of CH4 on Rh

(2009) Matteo Maestri et al.   TOPICS IN CATALYSIS

Trends in the Catalytic CO Oxidation Activity of Nanoparticles

(2008) Hanne Falsig et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A review of catalytic partial oxidation of methane to synthesis gas with emphasis on reaction mechanisms over transition metal catalysts

(2008) Bjørn Christian Enger et al.   APPLIED CATALYSIS A-GENERAL

Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models

(2008) M MAESTRI et al.   JOURNAL OF CATALYSIS

First principles calculations and experimental insight into methane steam reforming over transition metal catalysts

(2008) G JONES et al.   JOURNAL OF CATALYSIS

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

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

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper

(2008) Amit A. Gokhale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY