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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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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