ArticleJournal of the American Chemical Society2024
Thermal Rates and High-Temperature Tunneling from Surface Reaction Dynamics and First-Principles.
Article in Journal of the American Chemical Society, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- First principles reactive flux theory for surface reactions revealing multiple channels and recrossing dynamics.Nature communications · 2026Article
- Controlling Heterogeneous Catalysis With Subsurface Oxygen.Angewandte Chemie (International ed. in English) · 2026Article
- An Experimental Benchmark for the Barrier Height of an On-Surface Reaction: Hydrogen Oxidation on Pt(332).Journal of the American Chemical Society · 2025Article
- Ring Polymer Molecular Dynamics Rates for Hydrogen Recombinative Desorption on Pt(111).Precision chemistry · 2025Article
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Authors and funding
11 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Studying dynamics of the dissociative adsorption and recombinative desorption of hydrogen on copper surfaces has shaped our atomic-scale understanding of surface chemistry, yet experimentally determining the thermal rates for these processes, which dictate the outcome of catalytic reactions, has been impossible so far. In this work, we determine the thermal rate constants for dissociative adsorption and recombinative desorption of hydrogen on Cu(111) between 200 and 1000 K using data from reaction dynamics experiments. Contrary to current understanding, our findings demonstrate the predominant role of quantum tunneling, even at temperatures as high as 400 K. We also provide precise values for the reaction barrier (0.619 ± 0.020 eV) and adsorption energy (0.348 ± 0.026 eV) for H
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