Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure

Abstract We present the formation possibility for Pd-hydrides and Pd-Rh hydrides system by density functional theory (DFT) in high pressure upto 50 GPa. Calculation confirmed that PdH2 in face-centered cubic (fcc) structure is not stable under compression that will decomposition to fcc-PdH and H2. B...

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Autores principales:	Xiao Yang, Huijian Li, Rajeev Ahuja, Taewon Kang, Wei Luo
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/ea73970a69734f97a9f0a80debb30212
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spelling	oai:doaj.org-article:ea73970a69734f97a9f0a80debb302122021-12-02T12:32:07ZFormation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure10.1038/s41598-017-02617-z2045-2322https://doaj.org/article/ea73970a69734f97a9f0a80debb302122017-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-02617-zhttps://doaj.org/toc/2045-2322Abstract We present the formation possibility for Pd-hydrides and Pd-Rh hydrides system by density functional theory (DFT) in high pressure upto 50 GPa. Calculation confirmed that PdH2 in face-centered cubic (fcc) structure is not stable under compression that will decomposition to fcc-PdH and H2. But it can be formed under high pressure while the palladium is involved in the reaction. We also indicate a probably reason why PdH2 can not be synthesised in experiment due to PdH is most favourite to be formed in Pd and H2 environment from ambient to higher pressure. With Rh doped, the Pd-Rh dihydrides are stabilized in fcc structure for 25% and 75% doping and in tetragonal structure for 50% doping, and can be formed from Pd, Rh and H2 at high pressure. The electronic structural study on fcc type Pd x Rh1−xH2 indicates the electronic and structural transition from metallic to semi-metallic as Pd increased from x = 0 to 1.Xiao YangHuijian LiRajeev AhujaTaewon KangWei LuoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-6 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Xiao Yang Huijian Li Rajeev Ahuja Taewon Kang Wei Luo Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure
description	Abstract We present the formation possibility for Pd-hydrides and Pd-Rh hydrides system by density functional theory (DFT) in high pressure upto 50 GPa. Calculation confirmed that PdH2 in face-centered cubic (fcc) structure is not stable under compression that will decomposition to fcc-PdH and H2. But it can be formed under high pressure while the palladium is involved in the reaction. We also indicate a probably reason why PdH2 can not be synthesised in experiment due to PdH is most favourite to be formed in Pd and H2 environment from ambient to higher pressure. With Rh doped, the Pd-Rh dihydrides are stabilized in fcc structure for 25% and 75% doping and in tetragonal structure for 50% doping, and can be formed from Pd, Rh and H2 at high pressure. The electronic structural study on fcc type Pd x Rh1−xH2 indicates the electronic and structural transition from metallic to semi-metallic as Pd increased from x = 0 to 1.
format	article
author	Xiao Yang Huijian Li Rajeev Ahuja Taewon Kang Wei Luo
author_facet	Xiao Yang Huijian Li Rajeev Ahuja Taewon Kang Wei Luo
author_sort	Xiao Yang
title	Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure
title_short	Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure
title_full	Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure
title_fullStr	Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure
title_full_unstemmed	Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure
title_sort	formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/ea73970a69734f97a9f0a80debb30212
work_keys_str_mv	AT xiaoyang formationandelectronicpropertiesofpalladiumhydridesandpalladiumrhodiumdihydridealloysunderpressure AT huijianli formationandelectronicpropertiesofpalladiumhydridesandpalladiumrhodiumdihydridealloysunderpressure AT rajeevahuja formationandelectronicpropertiesofpalladiumhydridesandpalladiumrhodiumdihydridealloysunderpressure AT taewonkang formationandelectronicpropertiesofpalladiumhydridesandpalladiumrhodiumdihydridealloysunderpressure AT weiluo formationandelectronicpropertiesofpalladiumhydridesandpalladiumrhodiumdihydridealloysunderpressure
_version_	1718394190988050432

Formation and electronic properties of palladium hydrides and palladium-rhodium dihydride alloys under pressure

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