Health AI Central
Peer-Reviewed Publication
JACS Au2026;6(8):4417-4427.August 24, 2026Journal Article

Coverage-Dependent Free-Energy Bottlenecks in CO Adsorption and Desorption on Ru(0001).

Jin-En He1, Mingjun Yang2, Zhe-Ning Chen1,3, Tong Zhu4,5, Jun Chen1,3
1State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China.
2Shenzhen Jingtai Technology Co., Ltd. (XtalPi), Fubao Community, Shenzhen 518045, China.
3Fujian Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, China.
4Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.
5Shanghai Innovation Institute, Shanghai 200003, China.
PubMed PMC DOI PDF

Abstract

The adsorption and desorption of gas-phase molecules on solid surfaces are elementary steps in heterogeneous catalysis. However, capturing these dynamics under finite-temperature and coverage-dependent conditions remains challenging because static models cannot fully describe the coupled motion of adsorbates and surface atoms. In this study, we investigate the adsorption/desorption dynamics of CO…

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