Asthagiri / Janik Computational Catalysis

1. Auflage 2013
ISBN: 978-1-84973-490-5
Verlag: Royal Society of Chemistry
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, Band Volume 14, 350 Seiten

Reihe: Catalysis Series

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 an in depth review of select 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 and possible future high-impact techniques are presented. An essential reference to anyone working in the field, the bookÆs editors share more than two decades 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.

Autoren/Hrsg.

Asthagiri, Aravind

Janik, Michael J

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Chemie Physikalische Chemie Chemische Reaktionen, Katalyse
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik

Inhaltsverzeichnis

Charge transfer or reactive potentials;

Ab initio thermodynamics;

First-principles based microkinetic modelling;

Adaptive kinetic Monte Carlo;

Computational catalyst screening;

Enantioselective catalysis;

Dynamics of Surface Reactions;

Advances in DFT functionals for catalysis;

Modelling highly correlated systems in heterogeneous catalysis

Über Autor(innen)

Asthagiri, Aravind
The focus of Asthagiri's research group is in developing and applying multi-scale modeling methods to predict material properties entirely from atomistic simulations. Specific topics of focus include the atomic-scale studies of catalyst reactivity, electromechanical properties of ceramic materials, growth of metal and semiconductor nanostructures, and atomistic modeling of the aqueous-solid interface. Asthagiri has organized symposia on catalysis and surface science for the centennial AIChE meeting in Philadelphia, PA (2008). He has been active in the area of computational catalysis for the last 5 years and has funding from National Science Foundation, American Chemical Society Petroleum Research Fund, and Department of Energy for catalysis-related projects.

Janik, Michael J
Prof. Michael Janik's research uses computational, atomistic modeling methods to investigate and design catalysts for alternative energy conversion systems. Janik earned his Ph.D. (2006, U. Virginia) in the field of heterogeneous catalysis under the joint-supervision of Prof. Robert J. Davis and Prof. Matthew Neurock. His thesis work used experimental and computational methods to examine acid catalysis of alkylation reactions. He completed post-doctoral study examining electrocatalyst design for direct methanol fuel cells under the advisement of Matthew Neurock. He began his appointment as an Assistant Professor of Chemical Engineering at PSU in August, 2006. Current research activities focus on fuel cells and electrochemical systems as well as fuel processing for hydrogen and synthesis gas production. Recent research activities are funded by the Department of Energy, National Science Foundation, and the American Chemical Society Petroleum Research Fund. Janik is affiliated with the PSU Electrochemical Engine Center, PSU Institutes of Energy and the Environment, and the PSU Energy Institute. He has published 28 articles in peer reviewed journals.

Aravind Asthagiri is Associate Professor at the Ohio State University. His research interests include the application of atmoistic simulations to examine and rationally design novel materals. Michael Janik is assistant Professor of Chemical Engineering at Penn State University. His current research employs computational methods to understand and design catalysts for alternative energy conversion systems.