A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo

A DFT Study of Hydrogen Storage in High-Entropy Alloy TiZrHfScMo

In recent years, high-entropy alloys have been proposed as potential hydrogen storage materials. Despite a number of experimental efforts, there is a lack of theoretical understanding regarding the hydrogen absorption behavior of high-entropy alloys. In this work, the hydrogen storage properties of...

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Bibliographic Details
Main Authors: Jutao Hu, Huahai Shen, Ming Jiang, Hengfeng Gong, Haiyan Xiao, Zijiang Liu, Guangai Sun, Xiaotao Zu
Format: Article
Language:English
Published: MDPI AG 2019-03-01
Series:Nanomaterials
Subjects:
DFT
high-entropy alloys
hydrogenation
projected density of state
overlap population
Online Access:https://www.mdpi.com/2079-4991/9/3/461

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https://www.mdpi.com/2079-4991/9/3/461

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