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  Origin of thermal and hyperthermal CO2 from CO oxidation on Pt surfaces: The role of post-transition-state dynamics, active sites, and chemisorbed CO2

Zhou, L., Kandratsenka, A., Campbell, C. T., Wodtke, A. M., & Guo, H. (2019). Origin of thermal and hyperthermal CO2 from CO oxidation on Pt surfaces: The role of post-transition-state dynamics, active sites, and chemisorbed CO2. Angewandte Chemie International Edition, 58(21), 6916-6920. doi:10.1002/anie.201900565.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0003-6913-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0003-9BC3-2
Genre: Journal Article

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 Creators:
Zhou, L., Author
Kandratsenka, A.1, Author              
Campbell, C. T., Author
Wodtke, A. M.1, Author              
Guo, H., Author
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1Department of Dynamics at Surfaces, MPI for Biophysical Chemistry, Max Planck Society, ou_578600              

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Free keywords: CO oxidation; CO2 chemisorption; site specificity; surface dynamics
 Abstract: The post-transition-state dynamics in CO oxidation on Pt surfaces are investigated using DFT-based ab initio molecular dynamics simulations. While the initial CO2 formed on a terrace site on Pt(111) desorbs directly, it is temporarily trapped in a chemisorption well on a Pt(332) step site. These two reaction channels thus produce CO2 with hyperthermal and thermal velocities with drastically different angular distributions, in agreement with recent experiments (Nature, 2018, 558, 280-283). The chemisorbed CO2 is formed by electron transfer from the metal to the adsorbate, resulting in a bent geometry. While chemisorbed CO2 on Pt(111) is unstable, it is stable by 0.2 eV on a Pt(332) step site. This helps explain why newly formed CO2 produced at step sites desorbs with far lower translational energies than those formed at terraces. This work shows that steps and other defects could be potentially important in finding optimal conditions for the chemical activation and dissociation of CO2 .

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Language(s): eng - English
 Dates: 2019-03-12
 Publication Status: Published online
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 Rev. Method: Peer
 Identifiers: DOI: 10.1002/anie.201900565
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Title: Angewandte Chemie International Edition
Source Genre: Journal
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Pages: - Volume / Issue: 58 (21) Sequence Number: - Start / End Page: 6916 - 6920 Identifier: -