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  Steric Hindrance of NH3 Diffusion on Pt(111) by Co-Adsorbed O-Atoms

Borodin, D., Galparsoro, O., Rahinov, I., Fingerhut, J., Schwarzer, M., Horandl, S., et al. (2022). Steric Hindrance of NH3 Diffusion on Pt(111) by Co-Adsorbed O-Atoms. Journal of the American Chemical Society, 144(47), 21791-21799. doi:10.1021/jacs.2c10458.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000C-45FD-A Version Permalink: https://hdl.handle.net/21.11116/0000-000C-D468-0
Genre: Journal Article
Other : Steric Hindrance of NH3 Diffusion on Pt(111) by Co-Adsorbed O-Atoms

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 Creators:
Borodin, Dmitriy1, Author           
Galparsoro, Oihana, Author           
Rahinov, Igor, Author
Fingerhut, Jan, Author
Schwarzer, Michael, Author
Horandl, Stefan, Author
Auerbach, Daniel J.1, Author           
Kandratsenka, Alexander1, Author           
Schwarzer, Dirk1, Author           
Kitsopoulos, Theofanis N.1, Author           
Wodtke, Alec M.1, Author           
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1Department of Dynamics at Surfaces, Max Planck Institute for Multidisciplinary Sciences, Max Planck Society, ou_3350158              

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 Abstract: A detailed velocity-resolved kinetics study of NH3 thermal desorption rates from p(2 × 2) O/Pt(111) is presented. We find a large reduction in the NH3 desorption rate due to adsorption of O-atoms on Pt(111). A physical model describing the interactions between adsorbed NH3 and O-atoms explains these observations. By fitting the model to the derived desorption rate constants, we find an NH3 stabilization on p(2 × 2) O/Pt(111) of 0.147–0.014+0.023 eV compared to Pt(111) and a rotational barrier of 0.084–0.022+0.049 eV, which is not present on Pt(111). The model also quantitatively predicts the steric hindrance of NH3 diffusion on Pt(111) due to co-adsorbed O-atoms. The derived diffusion barrier of NH3 on p(2 × 2) O/Pt(111) is 1.10–0.13+0.22 eV, which is 0.39–0.14+0.22 eV higher than that on pristine Pt(111). We find that Perdew Burke Ernzerhof (PBE) and revised Perdew Burke Ernzerhof (RPBE) exchange–correlation functionals are unable to reproduce the experimentally observed NH3–O adsorbate–adsorbate interactions and NH3 binding energies at Pt(111) and p(2 × 2) O/Pt(111), which indicates the importance of dispersion interactions for both systems.

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Language(s): eng - English
 Dates: 2022-11-18
 Publication Status: Published online
 Pages: -
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 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jacs.2c10458
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Project name : D.B., J.F., A.K., and T.N.K. acknowledge support from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (grant agreement no. [833404]). O.G. acknowledges financial support by the Spanish Ministerio de Ciencia e Innovación [Grant no. PID2019-107396GB-I00/AEI/10.13039/501100011033]. I.R. gratefully acknowledges the support by Israel Science Foundation, ISF (grant No. 2187/19), and by the Open University of Israel Research Authority (grant No. 31044). M.S. thanks the BENCh graduate school, funded by the DFG (389479699/GRK2455).
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Funding organization : -
Project name : KIDS
Grant ID : 833404
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Journal of the American Chemical Society
  Other : JACS
  Abbreviation : J. Am. Chem. Soc.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 144 (47) Sequence Number: - Start / End Page: 21791 - 21799 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870