Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations

Understanding the catalysts’ structure evolution under working conditions is challenging. Here the authors use a multiscale simulation approach and machine learning to study the structures and nucleation of CeO2-supported Pd clusters and single atoms at various catalyst loadings, temperatures, and e...

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Autores principales:	Yifan Wang, Jake Kalscheur, Ya-Qiong Su, Emiel J. M. Hensen, Dionisios G. Vlachos
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/a827febbc80e4d27a816818155fd96fa
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spelling	oai:doaj.org-article:a827febbc80e4d27a816818155fd96fa2021-12-02T18:02:32ZReal-time dynamics and structures of supported subnanometer catalysts via multiscale simulations10.1038/s41467-021-25752-82041-1723https://doaj.org/article/a827febbc80e4d27a816818155fd96fa2021-09-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-25752-8https://doaj.org/toc/2041-1723Understanding the catalysts’ structure evolution under working conditions is challenging. Here the authors use a multiscale simulation approach and machine learning to study the structures and nucleation of CeO2-supported Pd clusters and single atoms at various catalyst loadings, temperatures, and exposures to CO.Yifan WangJake KalscheurYa-Qiong SuEmiel J. M. HensenDionisios G. VlachosNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Yifan Wang Jake Kalscheur Ya-Qiong Su Emiel J. M. Hensen Dionisios G. Vlachos Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations
description	Understanding the catalysts’ structure evolution under working conditions is challenging. Here the authors use a multiscale simulation approach and machine learning to study the structures and nucleation of CeO2-supported Pd clusters and single atoms at various catalyst loadings, temperatures, and exposures to CO.
format	article
author	Yifan Wang Jake Kalscheur Ya-Qiong Su Emiel J. M. Hensen Dionisios G. Vlachos
author_facet	Yifan Wang Jake Kalscheur Ya-Qiong Su Emiel J. M. Hensen Dionisios G. Vlachos
author_sort	Yifan Wang
title	Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations
title_short	Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations
title_full	Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations
title_fullStr	Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations
title_full_unstemmed	Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations
title_sort	real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/a827febbc80e4d27a816818155fd96fa
work_keys_str_mv	AT yifanwang realtimedynamicsandstructuresofsupportedsubnanometercatalystsviamultiscalesimulations AT jakekalscheur realtimedynamicsandstructuresofsupportedsubnanometercatalystsviamultiscalesimulations AT yaqiongsu realtimedynamicsandstructuresofsupportedsubnanometercatalystsviamultiscalesimulations AT emieljmhensen realtimedynamicsandstructuresofsupportedsubnanometercatalystsviamultiscalesimulations AT dionisiosgvlachos realtimedynamicsandstructuresofsupportedsubnanometercatalystsviamultiscalesimulations
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Real-time dynamics and structures of supported subnanometer catalysts via multiscale simulations

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