Determination of coverage-dependent surface reaction rates using λ-dynamics: Application to molecular desorption.

Chen Li, Peitao Liu, Xiaorong Liu, Hua Guo

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Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

4 authors.

Chen LiDepartment of Chemistry and Chemical Biology, Center for Computational Chemistry, University of New Mexico, Albuquerque, NM 87131, USA.

Peitao LiuShenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016 Shenyang, China.

Xiaorong LiuDepartment of Chemistry and Chemical Biology, Center for Computational Chemistry, University of New Mexico, Albuquerque, NM 87131, USA.

Hua GuoDepartment of Chemistry and Chemical Biology, Center for Computational Chemistry, University of New Mexico, Albuquerque, NM 87131, USA.

Funding

UNM FIRST: Promoting Inclusive Excellence in Neuroscience and Data Science - Administrative Supplement to support FIRST Faculty TravelU54CA272167 · NCI · UNIVERSITY OF NEW MEXICO · PI JANE ELLEN SMITH, Irene Salinas · 2022 to 2026

$20.4M

NCI NIH HHS U54 CA272167

6 · The paper itself

Abstract

In this work, we extend the λ-dynamics method to surface processes. In particular, we introduce a way to calculate free-energy change for a surface process and the potential of mean force if needed. The method is demonstrated for NO desorption from a Pd(111) surface. It is further applied to CO desorption from Rh(111) at several coverages, using an accurate machine learned potential energy surface. Comparison with experimental results indicates that the coverage dependence of the desorption rate is well reproduced, but the absolute desorption energy still contains significant uncertainties. The larger desorption rate coefficient at higher coverages is attributed largely to repulsive interaction between CO adsorbates on the surface.

Identifiers

PMID42626377

DOI10.1021/acs.jpcc.6c01429

PMCPMC13492568

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.