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Understanding High-Temperature Chemical Reactions on Metal Surfaces: A Case Study on Equilibrium Concentration and Diffusivity of C(x)H(y) on a Cu(111) Surface

[Image: see text] Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path, and temperature effects can be reasonably described by a ha...

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Autores principales: Li, Pai, Zeng, Xiongzhi, Li, Zhenyu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8889606/
https://www.ncbi.nlm.nih.gov/pubmed/35252993
http://dx.doi.org/10.1021/jacsau.1c00483
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author Li, Pai
Zeng, Xiongzhi
Li, Zhenyu
author_facet Li, Pai
Zeng, Xiongzhi
Li, Zhenyu
author_sort Li, Pai
collection PubMed
description [Image: see text] Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path, and temperature effects can be reasonably described by a harmonic oscillator model. At a high temperature approaching the melting point of the substrate, general behaviors of surface reactions remain elusive. In this study, by taking hydrocarbon species adsorbed on Cu(111) as a model system and performing extensive molecular dynamics simulations powered by machine learning potentials, we identify several important high-temperature effects, including local chemical environment, surface atom mobility, and substrate thermal expansion. They affect different aspects of a high-temperature surface reaction in different ways. These results deepen our understanding of high-temperature reactions.
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spelling pubmed-88896062022-03-03 Understanding High-Temperature Chemical Reactions on Metal Surfaces: A Case Study on Equilibrium Concentration and Diffusivity of C(x)H(y) on a Cu(111) Surface Li, Pai Zeng, Xiongzhi Li, Zhenyu JACS Au [Image: see text] Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path, and temperature effects can be reasonably described by a harmonic oscillator model. At a high temperature approaching the melting point of the substrate, general behaviors of surface reactions remain elusive. In this study, by taking hydrocarbon species adsorbed on Cu(111) as a model system and performing extensive molecular dynamics simulations powered by machine learning potentials, we identify several important high-temperature effects, including local chemical environment, surface atom mobility, and substrate thermal expansion. They affect different aspects of a high-temperature surface reaction in different ways. These results deepen our understanding of high-temperature reactions. American Chemical Society 2022-01-19 /pmc/articles/PMC8889606/ /pubmed/35252993 http://dx.doi.org/10.1021/jacsau.1c00483 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Li, Pai
Zeng, Xiongzhi
Li, Zhenyu
Understanding High-Temperature Chemical Reactions on Metal Surfaces: A Case Study on Equilibrium Concentration and Diffusivity of C(x)H(y) on a Cu(111) Surface
title Understanding High-Temperature Chemical Reactions on Metal Surfaces: A Case Study on Equilibrium Concentration and Diffusivity of C(x)H(y) on a Cu(111) Surface
title_full Understanding High-Temperature Chemical Reactions on Metal Surfaces: A Case Study on Equilibrium Concentration and Diffusivity of C(x)H(y) on a Cu(111) Surface
title_fullStr Understanding High-Temperature Chemical Reactions on Metal Surfaces: A Case Study on Equilibrium Concentration and Diffusivity of C(x)H(y) on a Cu(111) Surface
title_full_unstemmed Understanding High-Temperature Chemical Reactions on Metal Surfaces: A Case Study on Equilibrium Concentration and Diffusivity of C(x)H(y) on a Cu(111) Surface
title_short Understanding High-Temperature Chemical Reactions on Metal Surfaces: A Case Study on Equilibrium Concentration and Diffusivity of C(x)H(y) on a Cu(111) Surface
title_sort understanding high-temperature chemical reactions on metal surfaces: a case study on equilibrium concentration and diffusivity of c(x)h(y) on a cu(111) surface
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8889606/
https://www.ncbi.nlm.nih.gov/pubmed/35252993
http://dx.doi.org/10.1021/jacsau.1c00483
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