Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence

Single-atom metal alloys attract considerable interest as alternative metal hydrogenation catalysts. Here the authors combine first-principles calculations with compressed-sensing data-analytics approaches to develop stability and activity’s descriptors for screening single atom alloy catalysts.

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Autores principales:	Zhong-Kang Han, Debalaya Sarker, Runhai Ouyang, Aliaksei Mazheika, Yi Gao, Sergey V. Levchenko
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/b5dcafa2859e4f91abb8326a4843f7c3
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spelling	oai:doaj.org-article:b5dcafa2859e4f91abb8326a4843f7c32021-12-02T16:36:00ZSingle-atom alloy catalysts designed by first-principles calculations and artificial intelligence10.1038/s41467-021-22048-92041-1723https://doaj.org/article/b5dcafa2859e4f91abb8326a4843f7c32021-03-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-22048-9https://doaj.org/toc/2041-1723Single-atom metal alloys attract considerable interest as alternative metal hydrogenation catalysts. Here the authors combine first-principles calculations with compressed-sensing data-analytics approaches to develop stability and activity’s descriptors for screening single atom alloy catalysts.Zhong-Kang HanDebalaya SarkerRunhai OuyangAliaksei MazheikaYi GaoSergey V. LevchenkoNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Zhong-Kang Han Debalaya Sarker Runhai Ouyang Aliaksei Mazheika Yi Gao Sergey V. Levchenko Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence
description	Single-atom metal alloys attract considerable interest as alternative metal hydrogenation catalysts. Here the authors combine first-principles calculations with compressed-sensing data-analytics approaches to develop stability and activity’s descriptors for screening single atom alloy catalysts.
format	article
author	Zhong-Kang Han Debalaya Sarker Runhai Ouyang Aliaksei Mazheika Yi Gao Sergey V. Levchenko
author_facet	Zhong-Kang Han Debalaya Sarker Runhai Ouyang Aliaksei Mazheika Yi Gao Sergey V. Levchenko
author_sort	Zhong-Kang Han
title	Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence
title_short	Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence
title_full	Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence
title_fullStr	Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence
title_full_unstemmed	Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence
title_sort	single-atom alloy catalysts designed by first-principles calculations and artificial intelligence
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/b5dcafa2859e4f91abb8326a4843f7c3
work_keys_str_mv	AT zhongkanghan singleatomalloycatalystsdesignedbyfirstprinciplescalculationsandartificialintelligence AT debalayasarker singleatomalloycatalystsdesignedbyfirstprinciplescalculationsandartificialintelligence AT runhaiouyang singleatomalloycatalystsdesignedbyfirstprinciplescalculationsandartificialintelligence AT aliakseimazheika singleatomalloycatalystsdesignedbyfirstprinciplescalculationsandartificialintelligence AT yigao singleatomalloycatalystsdesignedbyfirstprinciplescalculationsandartificialintelligence AT sergeyvlevchenko singleatomalloycatalystsdesignedbyfirstprinciplescalculationsandartificialintelligence
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Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence

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