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Dynamics of Heterogeneous Catalytic Processes at Operando Conditions
[Image: see text] The rational design of high-performance catalysts is hindered by the lack of knowledge of the structures of active sites and the reaction pathways under reaction conditions, which can be ideally addressed by an in situ/operando characterization. Besides the experimental insights, a...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2021
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8715484/ https://www.ncbi.nlm.nih.gov/pubmed/34977883 http://dx.doi.org/10.1021/jacsau.1c00355 |
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author | Shi, Xiangcheng Lin, Xiaoyun Luo, Ran Wu, Shican Li, Lulu Zhao, Zhi-Jian Gong, Jinlong |
author_facet | Shi, Xiangcheng Lin, Xiaoyun Luo, Ran Wu, Shican Li, Lulu Zhao, Zhi-Jian Gong, Jinlong |
author_sort | Shi, Xiangcheng |
collection | PubMed |
description | [Image: see text] The rational design of high-performance catalysts is hindered by the lack of knowledge of the structures of active sites and the reaction pathways under reaction conditions, which can be ideally addressed by an in situ/operando characterization. Besides the experimental insights, a theoretical investigation that simulates reaction conditions—so-called operando modeling—is necessary for a plausible understanding of a working catalyst system at the atomic scale. However, there is still a huge gap between the current widely used computational model and the concept of operando modeling, which should be achieved through multiscale computational modeling. This Perspective describes various modeling approaches and machine learning techniques that step toward operando modeling, followed by selected experimental examples that present an operando understanding in the thermo- and electrocatalytic processes. At last, the remaining challenges in this area are outlined. |
format | Online Article Text |
id | pubmed-8715484 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-87154842021-12-30 Dynamics of Heterogeneous Catalytic Processes at Operando Conditions Shi, Xiangcheng Lin, Xiaoyun Luo, Ran Wu, Shican Li, Lulu Zhao, Zhi-Jian Gong, Jinlong JACS Au [Image: see text] The rational design of high-performance catalysts is hindered by the lack of knowledge of the structures of active sites and the reaction pathways under reaction conditions, which can be ideally addressed by an in situ/operando characterization. Besides the experimental insights, a theoretical investigation that simulates reaction conditions—so-called operando modeling—is necessary for a plausible understanding of a working catalyst system at the atomic scale. However, there is still a huge gap between the current widely used computational model and the concept of operando modeling, which should be achieved through multiscale computational modeling. This Perspective describes various modeling approaches and machine learning techniques that step toward operando modeling, followed by selected experimental examples that present an operando understanding in the thermo- and electrocatalytic processes. At last, the remaining challenges in this area are outlined. American Chemical Society 2021-11-04 /pmc/articles/PMC8715484/ /pubmed/34977883 http://dx.doi.org/10.1021/jacsau.1c00355 Text en © 2021 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 | Shi, Xiangcheng Lin, Xiaoyun Luo, Ran Wu, Shican Li, Lulu Zhao, Zhi-Jian Gong, Jinlong Dynamics of Heterogeneous Catalytic Processes at Operando Conditions |
title | Dynamics of Heterogeneous Catalytic Processes at Operando
Conditions |
title_full | Dynamics of Heterogeneous Catalytic Processes at Operando
Conditions |
title_fullStr | Dynamics of Heterogeneous Catalytic Processes at Operando
Conditions |
title_full_unstemmed | Dynamics of Heterogeneous Catalytic Processes at Operando
Conditions |
title_short | Dynamics of Heterogeneous Catalytic Processes at Operando
Conditions |
title_sort | dynamics of heterogeneous catalytic processes at operando
conditions |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8715484/ https://www.ncbi.nlm.nih.gov/pubmed/34977883 http://dx.doi.org/10.1021/jacsau.1c00355 |
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