| Computational Catalysis Contributor(s): |
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ISBN: 1849734518 ISBN-13: 9781849734516 Publisher: Royal Society of Chemistry OUR PRICE: $186.20 Product Type: Hardcover Published: December 2013 |
| Additional Information |
| BISAC Categories: - Technology & Engineering | Chemical & Biochemical - Science | Chemistry - Physical & Theoretical - Science | Chemistry - Industrial & Technical |
| Dewey: 541.395 |
| LCCN: 2014397030 |
| Series: RSC Energy and Environment |
| Physical Information: 0.86" H x 6.51" W x 9.27" (1.24 lbs) 276 pages |
| Descriptions, Reviews, Etc. |
| Publisher Description: The field of computational catalysis has existed for the past 30 years with the ultimate goal being the design of novel catalysts entirely from the computer. Recently there have been key advances in our ability to more accurately capture the myriad of complex phenomena that are critical to catalyst behaviour under reaction conditions. This is the first book to bring together recent advancements in computational catalysis with clear expositions of examples of their application that have had, or are expected to have a large impact. It provides a more detailed presentation of the methods with author selected examples of the application so that it can be of use and interest to both practitioners and collaborators in the area of computational catalysis, in learning and applying these methods to their own research. |
Contributor Bio(s): 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. |