Dependency of solvation effects on metal identity in surface reactions

Solvents play a central role in catalytic reactions, but predicting specific solvation effects in heterogeneous systems remains a challenge. Here, a hybrid quantum mechanical/molecular mechanical method is used to elucidate solvation effects on O–H and C–H bond cleavage in ethylene glycol over the (...

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Autores principales:	Mehdi Zare, Mohammad Saleheen, Subrata Kumar Kundu, Andreas Heyden
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/8ba8a93f8f684f4ba564a22b60bf5881
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spelling	oai:doaj.org-article:8ba8a93f8f684f4ba564a22b60bf58812021-12-02T11:43:33ZDependency of solvation effects on metal identity in surface reactions10.1038/s42004-020-00428-42399-3669https://doaj.org/article/8ba8a93f8f684f4ba564a22b60bf58812020-12-01T00:00:00Zhttps://doi.org/10.1038/s42004-020-00428-4https://doaj.org/toc/2399-3669Solvents play a central role in catalytic reactions, but predicting specific solvation effects in heterogeneous systems remains a challenge. Here, a hybrid quantum mechanical/molecular mechanical method is used to elucidate solvation effects on O–H and C–H bond cleavage in ethylene glycol over the (111) facet of six transition metals.Mehdi ZareMohammad SaleheenSubrata Kumar KunduAndreas HeydenNature PortfolioarticleChemistryQD1-999ENCommunications Chemistry, Vol 3, Iss 1, Pp 1-10 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Chemistry QD1-999
spellingShingle	Chemistry QD1-999 Mehdi Zare Mohammad Saleheen Subrata Kumar Kundu Andreas Heyden Dependency of solvation effects on metal identity in surface reactions
description	Solvents play a central role in catalytic reactions, but predicting specific solvation effects in heterogeneous systems remains a challenge. Here, a hybrid quantum mechanical/molecular mechanical method is used to elucidate solvation effects on O–H and C–H bond cleavage in ethylene glycol over the (111) facet of six transition metals.
format	article
author	Mehdi Zare Mohammad Saleheen Subrata Kumar Kundu Andreas Heyden
author_facet	Mehdi Zare Mohammad Saleheen Subrata Kumar Kundu Andreas Heyden
author_sort	Mehdi Zare
title	Dependency of solvation effects on metal identity in surface reactions
title_short	Dependency of solvation effects on metal identity in surface reactions
title_full	Dependency of solvation effects on metal identity in surface reactions
title_fullStr	Dependency of solvation effects on metal identity in surface reactions
title_full_unstemmed	Dependency of solvation effects on metal identity in surface reactions
title_sort	dependency of solvation effects on metal identity in surface reactions
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/8ba8a93f8f684f4ba564a22b60bf5881
work_keys_str_mv	AT mehdizare dependencyofsolvationeffectsonmetalidentityinsurfacereactions AT mohammadsaleheen dependencyofsolvationeffectsonmetalidentityinsurfacereactions AT subratakumarkundu dependencyofsolvationeffectsonmetalidentityinsurfacereactions AT andreasheyden dependencyofsolvationeffectsonmetalidentityinsurfacereactions
_version_	1718395354311819264

Dependency of solvation effects on metal identity in surface reactions

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