Identifying the key steps determining the selectivity of toluene methylation with methanol over HZSM-5

The selectivity of zeolite catalyzed toluene methylation is still under debate. Here the authors report a comprehensive theoretical investigation based on ab-initio molecular dynamics to identify the key-steps of methylation of toluene with methanol over a zeolite to produce p-xylene.

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Auteurs principaux:	Qingteng Chen, Jian Liu, Bo Yang
Format:	article
Langue:	EN
Publié:	Nature Portfolio 2021
Sujets:	Science Q
Accès en ligne:	https://doaj.org/article/417cc5af4e024d70853cdd581836672f
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spelling	oai:doaj.org-article:417cc5af4e024d70853cdd581836672f2021-12-02T17:40:36ZIdentifying the key steps determining the selectivity of toluene methylation with methanol over HZSM-510.1038/s41467-021-24098-52041-1723https://doaj.org/article/417cc5af4e024d70853cdd581836672f2021-06-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-24098-5https://doaj.org/toc/2041-1723The selectivity of zeolite catalyzed toluene methylation is still under debate. Here the authors report a comprehensive theoretical investigation based on ab-initio molecular dynamics to identify the key-steps of methylation of toluene with methanol over a zeolite to produce p-xylene.Qingteng ChenJian LiuBo YangNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Qingteng Chen Jian Liu Bo Yang Identifying the key steps determining the selectivity of toluene methylation with methanol over HZSM-5
description	The selectivity of zeolite catalyzed toluene methylation is still under debate. Here the authors report a comprehensive theoretical investigation based on ab-initio molecular dynamics to identify the key-steps of methylation of toluene with methanol over a zeolite to produce p-xylene.
format	article
author	Qingteng Chen Jian Liu Bo Yang
author_facet	Qingteng Chen Jian Liu Bo Yang
author_sort	Qingteng Chen
title	Identifying the key steps determining the selectivity of toluene methylation with methanol over HZSM-5
title_short	Identifying the key steps determining the selectivity of toluene methylation with methanol over HZSM-5
title_full	Identifying the key steps determining the selectivity of toluene methylation with methanol over HZSM-5
title_fullStr	Identifying the key steps determining the selectivity of toluene methylation with methanol over HZSM-5
title_full_unstemmed	Identifying the key steps determining the selectivity of toluene methylation with methanol over HZSM-5
title_sort	identifying the key steps determining the selectivity of toluene methylation with methanol over hzsm-5
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/417cc5af4e024d70853cdd581836672f
work_keys_str_mv	AT qingtengchen identifyingthekeystepsdeterminingtheselectivityoftoluenemethylationwithmethanoloverhzsm5 AT jianliu identifyingthekeystepsdeterminingtheselectivityoftoluenemethylationwithmethanoloverhzsm5 AT boyang identifyingthekeystepsdeterminingtheselectivityoftoluenemethylationwithmethanoloverhzsm5
_version_	1718379757235601408

Identifying the key steps determining the selectivity of toluene methylation with methanol over HZSM-5

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