A Decade of Computational Surface Catalysis

Reuter, Karsten; Metiu, Horia

doi:10.1007/978-3-319-44680-6_1

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A Decade of Computational Surface Catalysis

Reuter, K., & Metiu, H. (2020). A Decade of Computational Surface Catalysis. In W. Andreoni, & S. Yip (Eds.), Handbook of Materials Modeling (2. Ed., pp. 1309-1319). Cham: Springer. doi:10.1007/978-3-319-44680-6_1.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000A-7EDF-F Version Permalink: https://hdl.handle.net/21.11116/0000-000A-7EE0-C

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Creators:
Reuter, Karsten¹, Author
Metiu, Horia², Author

Affiliations:
1Chair for Theoretical Chemistry, Catalysis Research Center, Technische Universität München, ou_persistent22
2Department of Chemistry and BiochemistryUniversity of California at Santa Barbara, Santa Barbara, USA, ou_persistent22

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Abstract: We briefly survey recent developments in surface catalysis modeling. The differentiated view on required level of accuracy established in the wake of multi-scale modeling approaches led to the emergence of high-throughput computational screening approaches. The large amounts of data created this way are now increasingly mined with machine learning techniques. We discuss status and challenges in this exciting mix of methodologies that describe catalytic systems from the electrons to the reactor. Next to the traditional focus on understanding and predicting catalytic activity, we argue that approaches to dynamical catalyst restructuring, to concomitant heat management, and to catalyst lifetime are important themes for the decade to come.

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Language(s): eng - English

Dates: Published Online: 2020-03-31Date issued: 2020

Publication Status: Issued

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Rev. Type: Peer

Identifiers: DOI: 10.1007/978-3-319-44680-6_1

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Title: Handbook of Materials Modeling

Source Genre: Book

Creator(s):
Andreoni, W., Editor
Yip, S., Editor

Affiliations:
-

Publ. Info: Cham : Springer, 2. Ed.

Pages: 11 Volume / Issue: - Sequence Number: - Start / End Page: 1309 - 1319 Identifier: ISBN: 978-3-319-44680-6
ISBN: 978-3-319-44679-0