A First-Principles Study of Hydrogen Desorption from High Entropy Alloy TiZrVMoNb Hydride Surface

A First-Principles Study of Hydrogen Desorption from High Entropy Alloy TiZrVMoNb Hydride Surface

The desorption behaviors of hydrogen from high entropy alloy TiZrVMoNb hydride surface have been investigated using the density functional theory. The (110) surface has been determined to be the most preferable surface for hydrogen desorption from TiZrVMoNb hydride. Due to the high lattice distortio...

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Main Authors: Jinjing Zhang, Jutao Hu, Haiyan Xiao, Huahai Shen, Lei Xie, Guangai Sun, Xiaotao Zu
Format: Article
Language:English
Published: MDPI AG 2021-03-01
Series:Metals
Subjects:
first-principles calculations
high entropy alloys
hydrogen desorption
surface
Online Access:https://www.mdpi.com/2075-4701/11/4/553
id doaj-c9dc62662e51424da5589fe0dad69f8d
record_format Article
spelling doaj-c9dc62662e51424da5589fe0dad69f8d2021-03-29T23:00:35ZengMDPI AGMetals2075-47012021-03-011155355310.3390/met11040553A First-Principles Study of Hydrogen Desorption from High Entropy Alloy TiZrVMoNb Hydride SurfaceJinjing Zhang0Jutao Hu1Haiyan Xiao2Huahai Shen3Lei Xie4Guangai Sun5Xiaotao Zu6School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, ChinaSchool of Physics, University of Electronic Science and Technology of China, Chengdu 610054, ChinaSchool of Physics, University of Electronic Science and Technology of China, Chengdu 610054, ChinaInstitute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, ChinaInstitute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, ChinaInstitute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, ChinaSchool of Physics, University of Electronic Science and Technology of China, Chengdu 610054, ChinaThe desorption behaviors of hydrogen from high entropy alloy TiZrVMoNb hydride surface have been investigated using the density functional theory. The (110) surface has been determined to be the most preferable surface for hydrogen desorption from TiZrVMoNb hydride. Due to the high lattice distortion and heterogeneous chemical environment in HEA hydride, hydrogen desorption from the HEA hydride surface is found to be complex. A comparison of molecular and atomic hydrogen desorption reveals that hydrogen prefers to desorb in atomic states from TiZrVMoNb hydride (110) surface rather than molecular states during the hydrogen desorption process. To combine as H<sub>2</sub> molecules, the hydrogen atoms need to overcome attractive interaction from TiZrVMoNb hydride (110) surface. These results suggest that the hydrogen desorption on TiZrVMoNb hydride (110) surface is a chemical process. The presented results provide fundamental insights into the underlying mechanism for hydrogen desorption from HEA hydride surface and may open up more possibilities for designing HEAs with excellent hydrogen desorption ability.https://www.mdpi.com/2075-4701/11/4/553first-principles calculationshigh entropy alloyshydrogen desorptionsurface
collection DOAJ
language English
format Article
sources DOAJ
author Jinjing Zhang
Jutao Hu
Haiyan Xiao
Huahai Shen
Lei Xie
Guangai Sun
Xiaotao Zu
spellingShingle Jinjing Zhang
Jutao Hu
Haiyan Xiao
Huahai Shen
Lei Xie
Guangai Sun
Xiaotao Zu
A First-Principles Study of Hydrogen Desorption from High Entropy Alloy TiZrVMoNb Hydride Surface
Metals
first-principles calculations
high entropy alloys
hydrogen desorption
surface
author_facet Jinjing Zhang
Jutao Hu
Haiyan Xiao
Huahai Shen
Lei Xie
Guangai Sun
Xiaotao Zu
author_sort Jinjing Zhang
title A First-Principles Study of Hydrogen Desorption from High Entropy Alloy TiZrVMoNb Hydride Surface
title_short A First-Principles Study of Hydrogen Desorption from High Entropy Alloy TiZrVMoNb Hydride Surface
title_full A First-Principles Study of Hydrogen Desorption from High Entropy Alloy TiZrVMoNb Hydride Surface
title_fullStr A First-Principles Study of Hydrogen Desorption from High Entropy Alloy TiZrVMoNb Hydride Surface
title_full_unstemmed A First-Principles Study of Hydrogen Desorption from High Entropy Alloy TiZrVMoNb Hydride Surface
title_sort first-principles study of hydrogen desorption from high entropy alloy tizrvmonb hydride surface
publisher MDPI AG
series Metals
issn 2075-4701
publishDate 2021-03-01
description The desorption behaviors of hydrogen from high entropy alloy TiZrVMoNb hydride surface have been investigated using the density functional theory. The (110) surface has been determined to be the most preferable surface for hydrogen desorption from TiZrVMoNb hydride. Due to the high lattice distortion and heterogeneous chemical environment in HEA hydride, hydrogen desorption from the HEA hydride surface is found to be complex. A comparison of molecular and atomic hydrogen desorption reveals that hydrogen prefers to desorb in atomic states from TiZrVMoNb hydride (110) surface rather than molecular states during the hydrogen desorption process. To combine as H<sub>2</sub> molecules, the hydrogen atoms need to overcome attractive interaction from TiZrVMoNb hydride (110) surface. These results suggest that the hydrogen desorption on TiZrVMoNb hydride (110) surface is a chemical process. The presented results provide fundamental insights into the underlying mechanism for hydrogen desorption from HEA hydride surface and may open up more possibilities for designing HEAs with excellent hydrogen desorption ability.
topic first-principles calculations
high entropy alloys
hydrogen desorption
surface
url https://www.mdpi.com/2075-4701/11/4/553
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