Determining surface-specific Hubbard-U corrections and identifying key adsorbates on nickel and cobalt oxide catalyst surfaces
Author:
Affiliation:
1. Department of Chemical and Materials Engineering, University of Alberta, 9211-116 Street Northwest, Edmonton, Alberta T6G 1H9, Canada
Abstract
Funder
Natural Sciences and Engineering Research Council of Canada
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP04814K
Reference90 articles.
1. Influence of Hubbard U Parameter in Simulating Adsorption and Reactivity on CuO: Combined Theoretical and Experimental Study
2. Synergistic Application of XPS and DFT to Investigate Metal Oxide Surface Catalysis
3. Molecular insights into the activity and stability of popular methane reforming catalysts using quantum mechanical tools
4. Increasing Oxide Reducibility: The Role of Metal/Oxide Interfaces in the Formation of Oxygen Vacancies
5. Reducing the Irreducible: Dispersed Metal Atoms Facilitate Reduction of Irreducible Oxides
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