Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts
Author:
Affiliation:
1. Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstr. 4, 85747 Garching, Germany
2. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
Funder
Bayerisches Staatsministerium f?r Wissenschaft, Forschung und Kunst
Publisher
American Chemical Society (ACS)
Subject
Catalysis,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acscatal.0c04045
Reference45 articles.
1. Introduction: Heterogeneous Catalysis
2. Reactions at Surfaces: From Atoms to Complexity (Nobel Lecture)
3. Applications of molecular modeling in heterogeneous catalysis research
4. Fundamental Concepts in Heterogeneous Catalysis
5. Acid and Basic Catalysis.
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