Adlayer structure and lattice size effects on catalytic rates predicted from KMC simulations: NO oxidation on Pt(111)

Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics

(2017) M. Pineda et al.   JOURNAL OF CHEMICAL PHYSICS

Steady-State CO Oxidation on Pd(111): First-Principles Kinetic Monte Carlo Simulations and Microkinetic Analysis

(2016) Simone Piccinin et al.   TOPICS IN CATALYSIS

Rationalizing the Relation between Adlayer Structure and Observed Kinetics in Catalysis

(2016) Michail Stamatakis et al.   ACS Catalysis

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

Face the Edges: Catalytic Active Sites of Nanomaterials

(2015) Bing Ni et al.   Advanced Science

Kinetic modelling of heterogeneous catalytic systems

(2014) Michail Stamatakis   JOURNAL OF PHYSICS-CONDENSED MATTER

Adsorbate Diffusion on Transition Metal Nanoparticles

(2014) Guowen Peng et al.   NANO LETTERS

CO Oxidation on Pd(111): A First-Principles-Based Kinetic Monte Carlo Study

(2014) Simone Piccinin et al.   ACS Catalysis

Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals

(2013) K. Lejaeghere et al.   CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES

Coupling of kinetic Monte Carlo simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling

(2013) C. Schaefer et al.   JOURNAL OF CHEMICAL PHYSICS

Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions

(2013) Jens Nielsen et al.   JOURNAL OF CHEMICAL PHYSICS

Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal (100) surfaces

(2013) Da-Jiang Liu et al.   PROGRESS IN SURFACE SCIENCE

Multiscale Modeling Reveals Poisoning Mechanisms of MgO-Supported Au Clusters in CO Oxidation

(2012) Michail Stamatakis et al.   NANO LETTERS

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

(2012) Michail Stamatakis et al.   ACS Catalysis

Equivalence of on-lattice stochastic chemical kinetics with the well-mixed chemical master equation in the limit of fast diffusion

(2011) Michail Stamatakis et al.   COMPUTERS & CHEMICAL ENGINEERING

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

Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111)

(2011) David J. Schmidt et al.   Journal of Chemical Theory and Computation

First-Principles-Based Kinetic Monte Carlo Simulation of the Structure Sensitivity of the Water–Gas Shift Reaction on Platinum Surfaces

(2011) Michail Stamatakis et al.   Journal of Physical Chemistry C

Oxidation of NO with O2on Pt(111) and Pt(321) Large Single Crystals†

(2010) Andrew D. Smeltz et al.   LANGMUIR

Oxygen Coverage Dependence of NO Oxidation on Pt(111)

(2009) Kumudu Mudiyanselage et al.   Journal of Physical Chemistry C

Uncertainty and figure selection for DFT based cluster expansions for oxygen adsorption on Au and Pt (111) surfaces

(2009) Spencer D. Miller et al.   MOLECULAR SIMULATION

Density functional theory study of the initial oxidation of the Pt(111) surface

(2009) Jeffery M. Hawkins et al.   PHYSICAL REVIEW B

Oxygen-Coverage Effects on Molecular Dissociations at a Pt Metal Surface

(2009) R. B. Getman et al.   PHYSICAL REVIEW LETTERS

Thermodynamics of Environment-Dependent Oxygen Chemisorption on Pt(111)

(2008) Rachel B. Getman et al.   Journal of Physical Chemistry C

STM study of high-coverage structures of atomic oxygen on Pt(111): p(2×1) and Pt oxide chain structures

(2008) Sunil P. Devarajan et al.   SURFACE SCIENCE