Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

Heterogeneous Catalysis

(2015) Robert Schlögl   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Kinetic Monte Carlo Simulation of Statistical Mechanical Models and Coarse-Grained Mesoscale Descriptions of Catalytic Reaction–Diffusion Processes: 1D Nanoporous and 2D Surface Systems

(2015) Da-Jiang Liu et al.   CHEMICAL REVIEWS

Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on α-Al 2 O 3 (0 0 0 1)

(2015) Mónica García-Mota et al.   JOURNAL OF CATALYSIS

Transient Structures of PdO during CO Oxidation over Pd(100)

(2015) Mikhail Shipilin et al.   Journal of Physical Chemistry C

Combined experiment and theory approach in surface chemistry: Stairway to heaven?

(2015) Kai S. Exner et al.   SURFACE SCIENCE

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

(2015) Jess Wellendorff et al.   SURFACE SCIENCE

Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling

(2015) S. Matera et al.   ACS Catalysis

Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO

(2015) Max J. Hoffmann et al.   ACS Catalysis

Modeling Heat Dissipation at the Nanoscale: An Embedding Approach for Chemical Reaction Dynamics on Metal Surfaces

(2014) Jörg Meyer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

kmos: A lattice kinetic Monte Carlo framework

(2014) Max J. Hoffmann et al.   COMPUTER PHYSICS COMMUNICATIONS

mBEEF: An accurate semi-local Bayesian error estimation density functional

(2014) Jess Wellendorff et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing the reliability of calculated catalytic ammonia synthesis rates

(2014) A. J. Medford et al.   SCIENCE

Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics

(2014) Sebastian Matera et al.   ACS Catalysis

Surface Chemistry of Late Transition Metal Oxides

(2013) Jason F. Weaver   CHEMICAL REVIEWS

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 SituX-Ray Photoelectron Spectroscopy of Model Catalysts: At the Edge of the Gap

(2013) S. Blomberg et al.   PHYSICAL REVIEW LETTERS

Reduction behavior of oxidized Pd(100) and Pd75Ag25(100) surfaces using CO

(2013) V.R. Fernandes et al.   SURFACE SCIENCE

CO Oxidation on Pd(100) Versus PdO(101)- $$(\sqrt{5}\times \sqrt{5})R27^{\circ}$$ ( 5 × 5 ) R 27 ∘ : First-Principles Kinetic Phase Diagrams and Bistability Conditions

(2013) Max J. Hoffmann et al.   TOPICS IN CATALYSIS

Surface Chemistry of Ruthenium Dioxide in Heterogeneous Catalysis and Electrocatalysis: From Fundamental to Applied Research

(2012) Herbert Over   CHEMICAL REVIEWS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Atomistic Theory of Ostwald Ripening and Disintegration of Supported Metal Particles under Reaction Conditions

(2012) Runhai Ouyang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers

(2012) Michail Stamatakis et al.   ACS Catalysis

First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

(2012) Maarten K. Sabbe et al.   Catalysis Science & Technology

The Rate-Determining Step is Dead. Long Live the Rate-Determining State!

(2011) Sebastian Kozuch et al.   CHEMPHYSCHEM

Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111)

(2011) C. Wu et al.   JOURNAL OF CATALYSIS

A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics

(2011) Michail Stamatakis et al.   JOURNAL OF CHEMICAL PHYSICS

Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo

(2011) Sebastian Matera et al.   JOURNAL OF CHEMICAL PHYSICS

Oxidation of Pt(111) under Near-Ambient Conditions

(2011) D. J. Miller et al.   PHYSICAL REVIEW LETTERS

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

Semiempirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement

(2010) Matteo Maestri et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

CO oxidation on PdO surfaces

(2010) Janne T. Hirvi et al.   JOURNAL OF CHEMICAL PHYSICS

The role of steps in surface catalysis and reaction oscillations

(2010) Bas L. M. Hendriksen et al.   Nature Chemistry

Transport limitations and bistability forin situCO oxidation atRuO2(110): First-principles based multiscale modeling

(2010) Sebastian Matera et al.   PHYSICAL REVIEW B

Impact of surface chemistry

(2010) G. A. Somorjai et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

DFT Versus the “Real World” (or, Waiting for Godft)

(2010) Peter J. Feibelman   TOPICS IN CATALYSIS

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

Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Brønsted-Evans-Polanyi Relations: A Theoretical Insight

(2009) David Loffreda et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies

(2009) Sebastian Matera et al.   CATALYSIS LETTERS

Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis

(2009) Rutger A. van Santen et al.   CHEMICAL REVIEWS

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

Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations

(2009) Hakim Meskine et al.   SURFACE SCIENCE

Dynamic adsorbate/reaction induced structural change of supported metal nanoparticles: heterogeneous catalysis and beyond

(2008) Mark A. Newton   CHEMICAL SOCIETY REVIEWS

Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements

(2008) Gianfranco Pacchioni   JOURNAL OF CHEMICAL PHYSICS

Kinetic activation-relaxation technique: An off-lattice self-learning kinetic Monte Carlo algorithm

(2008) Fedwa El-Mellouhi et al.   PHYSICAL REVIEW B

CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study

(2008) Jutta Rogal et al.   PHYSICAL REVIEW B

Effect of Surface Nanostructure on Temperature Programmed Reaction Spectroscopy: First-Principles Kinetic Monte Carlo Simulations of CO Oxidation atRuO2(110)

(2008) Michael Rieger et al.   PHYSICAL REVIEW LETTERS

Challenges in Modeling Materials Properties Without Experimental Input

(2008) E. A. Carter   SCIENCE