☆ 4.7 Article

Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges

JOURNAL OF CHEMICAL PHYSICS (2022)

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Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO2(110) Studied by DFT-Based KMC Simulations

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ACS CATALYSIS (2017)

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

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JOURNAL OF CHEMICAL PHYSICS (2017)

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Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo

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Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions

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A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layers

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A practical approach to the sensitivity analysis for kinetic Monte Carlo simulation of heterogeneous catalysis

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Acceleration and sensitivity analysis of lattice kinetic Monte Carlo simulations using parallel processing and rate constant rescaling

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Generalized Temporal Acceleration Scheme for Kinetic Monte Carlo Simulations of Surface Catalytic Processes by Scaling the Rates of Fast Reactions

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Kinetic Monte Carlo Simulations of Methanol Synthesis from Carbon Dioxide and Hydrogen on Cu(111) Catalysts: Statistical Uncertainty Study

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JOURNAL OF PHYSICAL CHEMISTRY C (2017)

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Binary Approach to Ternary Cluster Expansions: NO-O-Vacancy System on Pt(111)

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Adsorbate Entropies with Complete Potential Energy Sampling in Microkinetic Modeling

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Below-Room-Temperature C-H Bond Breaking on an Inexpensive Metal Oxide: Methanol to Formaldehyde on CeO2(111)

Jonathan E. Sutton et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

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Scaling Relations and Kinetic Monte Carlo Simulations To Bridge the Materials Gap in Heterogeneous Catalysis

Mikkel Jorgensen et al.

ACS CATALYSIS (2017)

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

Charles T. Campbell

ACS CATALYSIS (2017)

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Atomistic Insights into Nitrogen-Cycle Electrochemistry: A Combined DFT and Kinetic Monte Carlo Analysis of NO Electrochemical Reduction on Pt(100)

Hee-Joon Chun et al.

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Kinetic Monte Carlo study of vinyl acetate synthesis from ethylene acetoxylation on Pd(100) and Pd/Au(100)

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APPLIED SURFACE SCIENCE (2017)

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First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems

Joerg Behler

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

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A derivation and scalable implementation of the synchronous parallel kinetic Monte Carlo method for simulating long-time dynamics

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COMPUTER PHYSICS COMMUNICATIONS (2017)

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SQERTSS: Dynamic rank based throttling of transition probabilities in kinetic Monte Carlo simulations

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COMPUTER PHYSICS COMMUNICATIONS (2017)

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Error propagation in first-principles kinetic Monte Carlo simulation

Sandra Doepking et al.

CHEMICAL PHYSICS LETTERS (2017)

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Hybrid-optimization strategy for the communication of large-scale Kinetic Monte Carlo simulation

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COMPUTER PHYSICS COMMUNICATIONS (2017)

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Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions

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CHEMCATCHEM (2017)

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Long-Time Dynamics through Parallel Trajectory Splicing

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Distributional Uncertainty Analysis and Robust Optimization in Spatially Heterogeneous Multiscale Process Systems

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AICHE JOURNAL (2016)

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Enhancing Important Fluctuations: Rare Events and Metadynamics from a Conceptual Viewpoint

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ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)

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Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis

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Neural Network and ReaxFF Comparison for Au Properties

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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2016)

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Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: Step sites do not always enhance the overall reactivity

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JOURNAL OF CATALYSIS (2016)

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Kinetic Monte Carlo simulations of the water gas shift reaction on Cu (111) from density functional theory based calculations

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Equilibrium Constants and Rate Constants for Adsorbates: Two-Dimensional (2D) Ideal Gas, 2D Ideal Lattice Gas, and Ideal Hindered Translator Models

Charles T. Campbell et al.

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Hindered Translator and Hindered Rotor Models for Adsorbates: Partition Functions and Entropies

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Recycling of CO2: Probing the Chemical State of the Ni(111) Surface during the Methanation Reaction with Ambient-Pressure X-Ray Photoelectron Spectroscopy

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

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

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Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling

Jonathan E. Sutton et al.

NATURE CHEMISTRY (2016)

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Rationalizing the Relation between Adlayer Structure and Observed Kinetics in Catalysis

Michail Stamatakis et al.

ACS CATALYSIS (2016)

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Surface carbon species formation from ethylene decomposition on Pd(100): a first-principles-based kinetic Monte Carlo study

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RSC ADVANCES (2016)

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The ReaxFF reactive force-field: development, applications and future directions

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NPJ COMPUTATIONAL MATERIALS (2016)

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Heterogeneous Catalysis

Robert Schloegl

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

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CATALYSIS LETTERS (2015)

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

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CHEMICAL REVIEWS (2015)

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KMCLib 1.1: Extended random number support and technical updates to the KMCLib general framework for kinetic Monte-Carlo simulations

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Kinetic Monte Carlo simulations of surface reactions on supported nanoparticles: A novel approach and computer code

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Steady state likelihood ratio sensitivity analysis for stiff kinetic Monte Carlo simulations

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Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111)

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Introducing structural sensitivity into adsorption-energy scaling relations by means of coordination numbers

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Synchronous parallel Kinetic Monte Carlo: Implementation and results for object and lattice approaches

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NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS (2015)

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Patched bimetallic surfaces are active catalysts for ammonia decomposition

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NATURE COMMUNICATIONS (2015)

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Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles

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NATURE COMMUNICATIONS (2015)

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

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

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The Optimally Performing Fischer-Tropsch Catalyst

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ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

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KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations

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kmos: A lattice kinetic Monte Carlo framework

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Molecular dynamics saddle search adaptive kinetic Monte Carlo

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Effect of Anharmonicity on Adsorption Thermodynamics

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EON: software for long time simulations of atomic scale systems

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MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2014)

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Recent Advances in Catalytic Conversion of Ethanol to Chemicals

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

Simone Piccinin et al.

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

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Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis

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ACCOUNTS OF CHEMICAL RESEARCH (2013)

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

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

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Controlling a spillover pathway with the molecular cork effect

Matthew D. Marcinkowski et al.

NATURE MATERIALS (2013)

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

C. Wu et al.

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When atomic-scale resolution is not enough: Spatial effects on in situ model catalyst studies

Sebastian Matera et al.

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

David J. Schmidt et al.

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Atomic-Scale Understanding of the HCl Oxidation Over RuO2, A Novel Deacon Process

Herbert Over

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

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

Maarten K. Sabbe et al.

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Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems

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Effects of heat and mass transfer on the kinetics of CO oxidation over RuO2(1 1 0) catalyst

Donghai Mei et al.

CATALYSIS TODAY (2011)

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A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior

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

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

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Billion-atom synchronous parallel kinetic Monte Carlo simulations of critical 3D Ising systems

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

Michail Stamatakis et al.

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Relationships between oxygenate and hydrocarbon formation during CO hydrogenation on Rh/SiO2: Use of multiproduct SSITKA

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Accurate acceleration of kinetic Monte Carlo simulations through the modification of rate constants

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A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes

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Formic Acid Dehydrogenation on Au-Based Catalysts at Near-Ambient Temperatures

Manuel Ojeda et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)

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

Sebastian Matera et al.

CATALYSIS LETTERS (2009)

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Parallel kinetic Monte Carlo simulations of Ag(111) island coarsening using a large database

Giridhar Nandipati et al.

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Towards the computational design of solid catalysts

J. K. Norskov et al.

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Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

J. Greeley et al.

NATURE CHEMISTRY (2009)

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

Hakim Meskine et al.

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Reactions at surfaces: From atoms to complexity (Nobel lecture)

Gerhard Ertl

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)

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Reduced order modeling and dynamic optimization of multiscale PDE/kMC process systems

Amit Varshney et al.

COMPUTERS & CHEMICAL ENGINEERING (2008)

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Synchronous parallel kinetic Monte Carlo for continuum diffusion-reaction systems

E. Martinez et al.

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ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation

Kimberly Chenoweth et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

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An overview of spatial microscopic and accelerated kinetic Monte Carlo methods

Abhijit Chatterjee et al.

JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN (2007)

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Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?

Burcin Temel et al.

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A multiscale scheme for modeling catalytic flow reactors

Debarshi Majumder et al.

AICHE JOURNAL (2006)

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Mechanism of CO oxidation reaction on O-covered Pd(111) surfaces studied with fast x-ray photoelectron spectroscopy: Change of reaction path accompanying phase transition of O domains

Ikuyo Nakai et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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Theoretical analysis of internal fluctuations and bistability in CO oxidation on nanoscale surfaces -: art. no. 044701

M Pineda et al.

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Multiscale stochastic simulation algorithm with stochastic partial equilibrium assumption for chemically reacting systems

Y Cao et al.

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Charging effects on bonding and catalyzed oxidation of CO on Au8 clusters on MgO

B Yoon et al.

SCIENCE (2005)

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Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table

G Henkelman et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

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ReaxFF: A reactive force field for hydrocarbons

ACT van Duin et al.

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Monte Carlo algorithms for complex surface reaction mechanisms: Efficiency and accuracy

JS Reese et al.

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Generic Monte Carlo tool for kinetic modeling

DJ Dooling et al.

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2001)

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Efficient exact stochastic simulation of chemical systems with many species and many channels

MA Gibson et al.

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Perspective on Zur quantentheorie der molekeln -: !Born M, !Oppenheimer R (1927) Ann Phys 84:457

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THEORETICAL CHEMISTRY ACCOUNTS (2000)

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