First-principles insights into influencing mechanisms of metalloid B on Mg-based hydrides

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• 作者：Zhen Wu^a ; Luying Zhu^a ; Fusheng Yang^a ; Zhao Jiang^a ; Zaoxiao Zhang^a ; ^b ; ^{zhangzx@mail.xjtu.edu.cn}
• 关键词：First principles ; Hydrogen storage ; Magnesium based hydrides ; Boron doping ; Desorption temperature
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：5 February 2017
• 年：2017
• 卷：693
• 期：Complete
• 页码：979-988
• 全文大小：2840 K
• 卷排序：693

文摘

B-doped Mg-based hydrogen storage system is designed based on density functional theory. Nonmetal B has better improvement effect than most of transition metals for Mg-based system. Desorption temperature is reduced to less than 80 °C, the ultimate goal of US DOE. It provides new insights into the light nonmetal-doped Mg-based hydrogen storage materials.