Limits of BOSS DFT: O<sub>2</sub> + Al(111) Dynamics on a Screened Hybrid Van der Waals DFT Potential Energy Surface-Reference-Cited by-同舟云学术

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Limits of BOSS DFT: O₂ + Al(111) Dynamics on a Screened Hybrid Van der Waals DFT Potential Energy Surface

Published:2025-03-06 Issue:11 Volume:129 Page:5408-5421
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

van Bree R. A. B.¹^ORCID,Kroes G. J.¹^ORCID

Affiliation:

1. Leiden Institute of Chemisty, Leiden University, Gorlaeus Labaratories, P.O. Box 9502 Leiden 2300 RA, The Netherlands

Funder

NWO supercomputer grant

Leiden Institute of Chemistry

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.5c00327

Reference120 articles.

1. Elementary Steps in Heterogeneous Catalysis

2. First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

3. Degree of rate control approach to computational catalyst screening

4. Adsorption of oxygen on clean single crystal faces of aluminium

5. Chemisorption and reaction pathways at metal surfaces: the role of surface oxygen

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