Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene

Abstract Based on first-principles calculation, the adsorption of sulfur-based gas molecules (H2S, SO2, SO3) on various metal-decorated phosphorenes is researched systematically. Eleven metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) which can avoid the formation of clusters on the phosphorene ar...

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Autores principales:	Yonghu Wang, Shuangying Lei, Ran Gao, Xiaolong Sun, Jie Chen
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/b3db5a2227024b34b2b99583a6d92fd5
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id	oai:doaj.org-article:b3db5a2227024b34b2b99583a6d92fd5
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spelling	oai:doaj.org-article:b3db5a2227024b34b2b99583a6d92fd52021-12-02T18:02:15ZEffect of metal decoration on sulfur-based gas molecules adsorption on phosphorene10.1038/s41598-021-97626-42045-2322https://doaj.org/article/b3db5a2227024b34b2b99583a6d92fd52021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-97626-4https://doaj.org/toc/2045-2322Abstract Based on first-principles calculation, the adsorption of sulfur-based gas molecules (H2S, SO2, SO3) on various metal-decorated phosphorenes is researched systematically. Eleven metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) which can avoid the formation of clusters on the phosphorene are considered. Noticeably, all metal decorations can enhance the adsorption strength of phosphorene to sulfur-based gas molecules except for H2S on Tl-decorated phosphorene. Meanwhile, the adsorption energy (E ads) shows the trend of E ads(H2S) < E ads(SO2) < E ads(SO3) for the same metal decoration case. In addition, some metal-decorated phosphorene systems exhibit intriguing magnetic and electrical variation after sulfur-based gas molecule adsorptions, indicating that these systems are promising to be candidates for the detection and removal of sulfur-based gas molecules.Yonghu WangShuangying LeiRan GaoXiaolong SunJie ChenNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-13 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yonghu Wang Shuangying Lei Ran Gao Xiaolong Sun Jie Chen Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene
description	Abstract Based on first-principles calculation, the adsorption of sulfur-based gas molecules (H2S, SO2, SO3) on various metal-decorated phosphorenes is researched systematically. Eleven metals (Li, Na, K, Rb, Cs, Ca, Sr, Ba, Ni, La, Tl) which can avoid the formation of clusters on the phosphorene are considered. Noticeably, all metal decorations can enhance the adsorption strength of phosphorene to sulfur-based gas molecules except for H2S on Tl-decorated phosphorene. Meanwhile, the adsorption energy (E ads) shows the trend of E ads(H2S) < E ads(SO2) < E ads(SO3) for the same metal decoration case. In addition, some metal-decorated phosphorene systems exhibit intriguing magnetic and electrical variation after sulfur-based gas molecule adsorptions, indicating that these systems are promising to be candidates for the detection and removal of sulfur-based gas molecules.
format	article
author	Yonghu Wang Shuangying Lei Ran Gao Xiaolong Sun Jie Chen
author_facet	Yonghu Wang Shuangying Lei Ran Gao Xiaolong Sun Jie Chen
author_sort	Yonghu Wang
title	Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene
title_short	Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene
title_full	Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene
title_fullStr	Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene
title_full_unstemmed	Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene
title_sort	effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/b3db5a2227024b34b2b99583a6d92fd5
work_keys_str_mv	AT yonghuwang effectofmetaldecorationonsulfurbasedgasmoleculesadsorptiononphosphorene AT shuangyinglei effectofmetaldecorationonsulfurbasedgasmoleculesadsorptiononphosphorene AT rangao effectofmetaldecorationonsulfurbasedgasmoleculesadsorptiononphosphorene AT xiaolongsun effectofmetaldecorationonsulfurbasedgasmoleculesadsorptiononphosphorene AT jiechen effectofmetaldecorationonsulfurbasedgasmoleculesadsorptiononphosphorene
_version_	1718378949172527104

Effect of metal decoration on sulfur-based gas molecules adsorption on phosphorene

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