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Catalysis Series
Computational Catalysis
Edited by
Aravind Asthagiri;
Aravind Asthagiri
Ohio State University, USA
Search for other works by this author on:
Michael J Janik
Michael J Janik
Pennsylvania State University, USA
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Hardback ISBN:
978-1-84973-451-6
PDF ISBN:
978-1-84973-490-5
Special Collection:
2012 ebook collection
,
2013 ebook collection
,
2011-2015 physical chemistry subject collection
Series:
Catalysis Series
No. of Pages:
276
Publication date:
02 Dec 2013
About this book
The field of computational catalysis has existed in one form or another for at least 30 years. Its ultimate goal - the design of a novel catalyst entirely from the computer. While this goal has not been reached yet, the 21st Century has already seen key advances in capturing the myriad complex phenomena that are critical to catalyst behaviour under reaction conditions. This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis. Each method is supported with applied examples selected by the author, proving to be a more substantial resource than the existing literature. Both existing a possible future high-impact techniques are presented. An essential reference to anyone working in the field, the book's editors share more than two decade's of experience in computational catalysis and have brought together an impressive array of contributors. The book is written to ensure postgraduates and professionals will benefit from this one-stop resource on the cutting-edge of the field.
Computational Catalysis, The Royal Society of Chemistry, 2013.
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Digital access
$196.00
Print format
Computational Catalysis
$196.00
Table of contents
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CHAPTER 1: Computational Catalyst Screeningp1-58ByLars C. GrabowLars C. GrabowChemical & Biomolecular Engineering, University of HoustonHoustonTexas77204-4004USA[email protected]Search for other works by this author on:
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CHAPTER 2: First-principles Thermodynamic Models in Heterogeneous Catalysisp59-115ByJ. M. Bray;J. M. BrayDepartment of Chemical and Biomolecular Engineering182 Fitzpatrick Hall. University of Notre DameNotre DameIN 46556USASearch for other works by this author on:W. F. SchneiderW. F. SchneiderDepartment of Chemical and Biomolecular Engineering182 Fitzpatrick Hall. University of Notre DameNotre DameIN 46556USADepartment of Chemistry and Biochemistry251 Nieuwland Science Hall, University of Notre DameNotre DameIN 46556USA[email protected]Search for other works by this author on:
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CHAPTER 3: Density Functional Theory Methods for Electrocatalysisp116-156ByKuan-Yu Yeh;Kuan-Yu YehPennsylvania State University, Department of Chemical EngineeringUniversity ParkPA 16802[email protected]Search for other works by this author on:Michael J. JanikMichael J. JanikPennsylvania State University, Department of Chemical EngineeringUniversity ParkPA 16802[email protected]Search for other works by this author on:
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CHAPTER 4: Application of Computational Methods to Supported Metal–Oxide Catalysisp157-191ByThomas P. Senftle;Thomas P. SenftleDepartment of Chemical Engineering, Pennsylvania State UniversityUniversity ParkPA 16802USASearch for other works by this author on:Adri C. T. van Duin;Adri C. T. van DuinDepartment of Mechanical and Nuclear Engineering, Pennsylvania State UniversityUniversity ParkPA 16802USASearch for other works by this author on:Michael J. JanikMichael J. JanikDepartment of Chemical EngineeringPennsylvania State University, University Park, PA 16802USA[email protected]Search for other works by this author on:
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CHAPTER 5: Computing Accurate Net Atomic Charges, Atomic Spin Moments, and Effective Bond Orders in Complex Materialsp192-222ByThomas A. Manz;Thomas A. ManzSchool of Chemical and Biomolecular Engineering, Georgia Institute of Technology311 Ferst Drive NWAtlantaGA 30332-0100[email protected]Search for other works by this author on:David S. ShollDavid S. ShollSchool of Chemical and Biomolecular Engineering, Georgia Institute of Technology311 Ferst Drive NWAtlantaGA 30332-0100[email protected]Search for other works by this author on:
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CHAPTER 6: A Reaxff Reactive Force-field for Proton Transfer Reactions in Bulk Water and its Applications to Heterogeneous Catalysisp223-243ByAdri C. T. van Duin;Adri C. T. van DuinDepartment of Mechanical and Nuclear Engineering, Penn State UniversityUniversity ParkPA 16802USASearch for other works by this author on:Chenyu Zou;Chenyu ZouDepartment of Mechanical and Nuclear Engineering, Penn State UniversityUniversity ParkPA 16802USASearch for other works by this author on:Kaushik Joshi;Kaushik JoshiDepartment of Mechanical and Nuclear Engineering, Penn State UniversityUniversity ParkPA 16802USASearch for other works by this author on:Vyascheslav Bryantsev;Vyascheslav BryantsevMaterial and Process Simulation Center, Beckman Institute, California Institute of TechnologyPasadenaCA 91125USA[email protected]Search for other works by this author on:William A. GoddardWilliam A. GoddardMaterial and Process Simulation Center, Beckman Institute, California Institute of TechnologyPasadenaCA 91125USA[email protected]Search for other works by this author on:
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CHAPTER 7: Charge Transfer Potentialsp244-260ByYu-Ting Cheng;Yu-Ting ChengDepartment of Materials Science and Engineering, University of FloridaGainesvilleFL32611-6400USA[email protected]Search for other works by this author on:Tao Liang;Tao LiangDepartment of Materials Science and Engineering, University of FloridaGainesvilleFL32611-6400USA[email protected]Search for other works by this author on:Simon R. Phillpot;Simon R. PhillpotDepartment of Materials Science and Engineering, University of FloridaGainesvilleFL32611-6400USA[email protected]Search for other works by this author on:Susan B. SinnottSusan B. SinnottDepartment of Materials Science and Engineering, University of FloridaGainesvilleFL32611-6400USA[email protected]Search for other works by this author on:
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