First-principles study of hydrogen adsorption behavior in C15 Laves phase compound ZrV2

The hydrogen absorption behavior of C15 Laves phase compounds ZrV2 has been systematically investigated by the first-principles calculations. In the C15 Laves phase, hydrogen atoms can occupy three possible tetrahedral interstitial positions—2A2B, 1A3B, and 4B—in which the 2A2B site, being the large...

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Autores principales:	Yi Song, Yan Feng, Xinge Feng, Yongjun Cheng, Wenjun Sun, Xiaoqiang Pei, Meng Dong, Tianyou Feng, Yuntao Qiu, Chengyao Wu
Formato:	article
Lenguaje:	EN
Publicado:	AIP Publishing LLC 2021
Materias:	Physics QC1-999
Acceso en línea:	https://doaj.org/article/ab0c0f1d83e9414792cfc9472bc586b1
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spelling	oai:doaj.org-article:ab0c0f1d83e9414792cfc9472bc586b12021-12-01T18:52:06ZFirst-principles study of hydrogen adsorption behavior in C15 Laves phase compound ZrV22158-322610.1063/5.0067621https://doaj.org/article/ab0c0f1d83e9414792cfc9472bc586b12021-11-01T00:00:00Zhttp://dx.doi.org/10.1063/5.0067621https://doaj.org/toc/2158-3226The hydrogen absorption behavior of C15 Laves phase compounds ZrV2 has been systematically investigated by the first-principles calculations. In the C15 Laves phase, hydrogen atoms can occupy three possible tetrahedral interstitial positions—2A2B, 1A3B, and 4B—in which the 2A2B site, being the largest interstitial space among the three possible positions, is the most favorable interstitial site. In addition, 2A2B and 1A3B sites can form some ordered clathrate-type structures to provide diffusion paths for hydrogen atoms to move inside the ZrV2 compounds. According to the calculated barrier energies of H atoms in different diffusion paths in ZrV2, it is found that hydrogen atoms prefer intra-ring diffusion to inter-ring diffusion, although inter-ring diffusion provides a non-negligible contribution to the overall H diffusion process. However, the existence of 1A3B sites can facilitate the diffusion of hydrogen atoms in adjacent six-membered rings. Finally, the absorption energies and electronic structures of ZrV2Hx (x = 0.5, 1, 2, 3, 4, 6, 7, and 12) were computed, and the results show that the hydrogen content reaches its maximum on the condition of 6 < x < 7. Moreover, hydrogen atoms make a stronger covalent bond with V atoms than with Zr atoms.Yi SongYan FengXinge FengYongjun ChengWenjun SunXiaoqiang PeiMeng DongTianyou FengYuntao QiuChengyao WuAIP Publishing LLCarticlePhysicsQC1-999ENAIP Advances, Vol 11, Iss 11, Pp 115010-115010-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999
spellingShingle	Physics QC1-999 Yi Song Yan Feng Xinge Feng Yongjun Cheng Wenjun Sun Xiaoqiang Pei Meng Dong Tianyou Feng Yuntao Qiu Chengyao Wu First-principles study of hydrogen adsorption behavior in C15 Laves phase compound ZrV2
description	The hydrogen absorption behavior of C15 Laves phase compounds ZrV2 has been systematically investigated by the first-principles calculations. In the C15 Laves phase, hydrogen atoms can occupy three possible tetrahedral interstitial positions—2A2B, 1A3B, and 4B—in which the 2A2B site, being the largest interstitial space among the three possible positions, is the most favorable interstitial site. In addition, 2A2B and 1A3B sites can form some ordered clathrate-type structures to provide diffusion paths for hydrogen atoms to move inside the ZrV2 compounds. According to the calculated barrier energies of H atoms in different diffusion paths in ZrV2, it is found that hydrogen atoms prefer intra-ring diffusion to inter-ring diffusion, although inter-ring diffusion provides a non-negligible contribution to the overall H diffusion process. However, the existence of 1A3B sites can facilitate the diffusion of hydrogen atoms in adjacent six-membered rings. Finally, the absorption energies and electronic structures of ZrV2Hx (x = 0.5, 1, 2, 3, 4, 6, 7, and 12) were computed, and the results show that the hydrogen content reaches its maximum on the condition of 6 < x < 7. Moreover, hydrogen atoms make a stronger covalent bond with V atoms than with Zr atoms.
format	article
author	Yi Song Yan Feng Xinge Feng Yongjun Cheng Wenjun Sun Xiaoqiang Pei Meng Dong Tianyou Feng Yuntao Qiu Chengyao Wu
author_facet	Yi Song Yan Feng Xinge Feng Yongjun Cheng Wenjun Sun Xiaoqiang Pei Meng Dong Tianyou Feng Yuntao Qiu Chengyao Wu
author_sort	Yi Song
title	First-principles study of hydrogen adsorption behavior in C15 Laves phase compound ZrV2
title_short	First-principles study of hydrogen adsorption behavior in C15 Laves phase compound ZrV2
title_full	First-principles study of hydrogen adsorption behavior in C15 Laves phase compound ZrV2
title_fullStr	First-principles study of hydrogen adsorption behavior in C15 Laves phase compound ZrV2
title_full_unstemmed	First-principles study of hydrogen adsorption behavior in C15 Laves phase compound ZrV2
title_sort	first-principles study of hydrogen adsorption behavior in c15 laves phase compound zrv2
publisher	AIP Publishing LLC
publishDate	2021
url	https://doaj.org/article/ab0c0f1d83e9414792cfc9472bc586b1
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_version_	1718404713219620864

First-principles study of hydrogen adsorption behavior in C15 Laves phase compound ZrV2

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