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Computational Methods in Heterogeneous Catalysis

Journal Article · · Chemical Reviews
 [1];  [2];  [2]
  1. Univ. of Wisconsin, Madison, WI (United States); Inst. of High Performance Computing (Singapore); University of Wisconsin−Madison Department of Chemical and Biological Engineering
  2. Univ. of Wisconsin, Madison, WI (United States)
+ Show Author Affiliations
The unprecedented ability of computations to probe atomic-level details of catalytic systems holds immense promise for the fundamentals-based bottom-up design of novel heterogeneous catalysts, which are at the heart of the chemical and energy sectors of industry. Here, we critically analyze recent advances in computational heterogeneous catalysis. First, we will survey the progress in electronic structure methods and atomistic catalyst models employed, which have enabled the catalysis community to build increasingly intricate, realistic, and accurate models of the active sites of supported transition-metal catalysts. We then review developments in microkinetic modeling, specifically mean-field microkinetic models and kinetic Monte Carlo simulations, which bridge the gap between nanoscale computational insights and macroscale experimental kinetics data with increasing fidelity. Here, we finally review the advancements in theoretical methods for accelerating catalyst design and discovery. Throughout the review, we provide ample examples of applications, discuss remaining challenges, and provide our outlook for the near future.
Research Organization:
Univ. of Wisconsin, Madison, WI (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231; FG02-05ER15731
OSTI ID:
1764615
Journal Information:
Chemical Reviews, Journal Name: Chemical Reviews Journal Issue: 2 Vol. 121; ISSN 0009-2665
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces journal August 2016
Computationally generated maps of surface structures and catalytic activities for alloy phase diagrams journal October 2019
Escaping free-energy minima journal September 2002
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals journal April 2017
Comparison of Three Methods for Selecting Values of Input Variables in the Analysis of Output from a Computer Code journal May 1979
Large Sample Properties of Simulations Using Latin Hypercube Sampling journal May 1987
Concepts in Theoretical Heterogeneous Catalytic Reactivity journal November 1995
Comprehensive genetic algorithm for ab initio global optimisation of clusters journal March 2016
Electronic shell structures in bare and protected metal nanoclusters journal May 2016
First principles global optimization of metal clusters and nanoalloys journal January 2018
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science journal November 2008
\mathcal{O}(N) methods in electronic structure calculations journal February 2012
van der Waals forces in density functional theory: a review of the vdW-DF method journal May 2015
The SIESTA method for ab initio order- N materials simulation journal March 2002
Chemical accuracy for the van der Waals density functional journal December 2009
Calculations for millions of atoms with density functional theory: linear scaling shows its potential journal February 2010
The atomic simulation environment—a Python library for working with atoms journal June 2017
Fast hybrid density-functional computations using plane-wave basis sets journal February 2019
Can we rely on hybrid-DFT energies of solid-state problems with local-DFT geometries? journal February 2019
Inhomogeneous Electron Gas journal November 1964
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
On-the-fly machine learning force field generation: Application to melting points journal July 2019
Accurate and simple analytic representation of the electron-gas correlation energy journal June 1992
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Orbital-free kinetic-energy functionals for the nearly free electron gas journal November 1998
Decay properties of the finite-temperature density matrix in metals journal August 1998
Surface segregation energies in transition-metal alloys journal June 1999
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals journal March 1999
Molecular adsorption on the surface of strongly correlated transition-metal oxides: A case study for CO/NiO(100) journal February 2004
Self-learning kinetic Monte Carlo method: Application to Cu(111) journal September 2005
CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set journal November 2007
Exploring the random phase approximation: Application to CO adsorbed on Cu(111) journal July 2009
Higher-accuracy van der Waals density functional journal August 2010
Electronic d -band properties of gold nanoclusters grown on amorphous carbon journal April 2011
Van der Waals density functionals applied to solids journal May 2011
Graphene on Ni(111): Strong interaction and weak adsorption journal November 2011
Toward an orbital-free density functional theory of transition metals based on an electron density decomposition journal January 2012
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation journal June 2012
Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding journal December 2012
Effects of d -band shape on the surface reactivity of transition-metal alloys journal March 2014
Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si journal August 2014
Electrostatics of solvated systems in periodic boundary conditions journal December 2014
Energetics of MnO 2 polymorphs in density functional theory journal January 2016
Density functional theory description of random Cu-Au alloys journal February 2019
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction journal April 2008
Electronic and Magnetic Properties of Quasifreestanding Graphene on Ni journal October 2008
Binding Energy of Adsorbates on a Noble-Metal Surface: Exchange and Correlation Effects journal December 2008
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal February 2009
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes journal August 2009
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons journal April 2010
Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation journal November 2010
Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations journal April 2011
Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model journal April 2019
Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference journal June 2019
Density-Functional Theory of the Energy Gap journal November 1983
Density Functional and Density Matrix Method Scaling Linearly with the Number of Atoms journal April 1996
Generalized Gradient Approximation Made Simple journal October 1996
Effect of Strain on the Reactivity of Metal Surfaces journal September 1998
Locality of the Density Matrix in Metals, Semiconductors, and Insulators journal March 1999
Short-Range Order and Phase Stability of Surface Alloys: PdAu on Ru(0001) journal August 1999
Exponential Decay Properties of Wannier Functions and Related Quantities journal June 2001
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids journal September 2003
First-Principles-Based Surface Phase Diagram of Fully Relaxed Binary Alloy Surfaces journal May 2004
Van der Waals Density Functional for General Geometries journal June 2004
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces journal April 2007
Crossover from Three-Dimensional to Two-Dimensional Geometries of Au Nanostructures on Thin MgO(001) Films: A Confirmation of Theoretical Predictions journal May 2007
Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces journal July 2007
Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation journal November 2017
Reshaping and sintering of 3D fcc metal nanoclusters: Stochastic atomistic modeling with realistic surface diffusion kinetics journal February 2019
Linear scaling electronic structure methods journal July 1999
Coupled-cluster theory in quantum chemistry journal February 2007
Surface science studies of the water–gas shift reaction on a model Cu(111) catalyst
  • Campbell, Charles T.; Koel, Bruce E.; Daube, K. A.
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 5, Issue 4 https://doi.org/10.1116/1.574354
journal July 1987
Atom-Resolved Imaging of Dynamic Shape Changes in Supported Copper Nanocrystals journal March 2002
Active Nonmetallic Au and Pt Species on Ceria-Based Water-Gas Shift Catalysts journal August 2003
Charging Effects on Bonding and Catalyzed Oxidation of CO on Au8 Clusters on MgO journal January 2005
Al Cluster Superatoms as Halogens in Polyhalides and as Alkaline Earths in Iodide Salts journal January 2005
Ammonia Synthesis from First-Principles Calculations journal January 2005
Activity of CeOx and TiOx Nanoparticles Grown on Au(111) in the Water-Gas Shift Reaction journal December 2007
Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene journal June 2008
Reaction-Driven Restructuring of Rh-Pd and Pt-Pd Core-Shell Nanoparticles journal November 2008
Electronic Structure Controls Reactivity of Size-Selected Pd Clusters Adsorbed on TiO2 Surfaces journal November 2009
Nanoporous Gold Catalysts for Selective Gas-Phase Oxidative Coupling of Methanol at Low Temperature journal January 2010
Spectroscopic Observation of Dual Catalytic Sites During Oxidation of CO on a Au/TiO2 Catalyst journal August 2011
The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts journal April 2012
Small Gold Clusters Formed in Solution Give Reaction Turnover Numbers of 107 at Room Temperature journal December 2012
Assessing the reliability of calculated catalytic ammonia synthesis rates journal July 2014
The critical role of water at the gold-titania interface in catalytic CO oxidation journal September 2014
The Nature of the Metal-Metal Bond in Bimetallic Surfaces journal August 1992
Platinum-based nanocages with subnanometer-thick walls and well-defined, controllable facets journal July 2015
2D materials and van der Waals heterostructures journal July 2016
Selective oxidative dehydrogenation of propane to propene using boron nitride catalysts journal December 2016
Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials journal January 2016
Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design journal June 2016
Atomistic Simulations of Activated Processes in Materials journal July 2017
Computational Design of Clusters for Catalysis journal April 2018
Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems journal June 1989
Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules journal October 1981
Structure Sensitivity of Formic Acid Electrooxidation on Transition Metal Surfaces: A First-Principles Study journal January 2018
Novel Gold Catalysts for the Oxidation of Carbon Monoxide at a Temperature far Below 0 °C journal February 1987
A Practical Guide to Surface Kinetic Monte Carlo Simulations journal April 2019
Free Energy, Enthalpy and Entropy from Implicit Solvent End-Point Simulations journal February 2018
Advances in Methanol Production and Utilization, with Particular Emphasis toward Hydrogen Generation via Membrane Reactor Technology journal October 2018
On the Structure of Ultrathin FeO Films on Ag(111) journal October 2018
Volcano plots in hydrogen electrocatalysis – uses and abuses journal January 2014
Nanoparticle shapes by using Wulff constructions and first-principles calculations journal January 2015

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Adsorption
Alloys
Catalysts
Density functional theory
Metals