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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...

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Autores principales: Shi, Xiangcheng, Lin, Xiaoyun, Luo, Ran, Wu, Shican, Li, Lulu, Zhao, Zhi-Jian, Gong, Jinlong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
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.
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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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