Enhanced hydrogen diffusion in magnesium based hydride induced by strain and doping from first principle study

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• 作者：J. Zhang^a ; ^{zj4343@126.com} ; H. Qu^a ; S. Yan^a ; G. Wu^a ; ^{wug1999@163.com} ; X.F. Yu^a ; P. Peng^b
• 关键词：Magnesium based hydride ; Dehydrogenation kinetics ; Strain ; Transition metals ; Diffusion energy barrier ; First-principles calculations
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：694
• 期：Complete
• 页码：687-693
• 全文大小：1709 K
• 卷排序：694

文摘

The strain and doping effects on dehydrogenation kinetics of MgH2 are studied. Uniaxial, biaxial and triaxial strains all can increase H atom diffusion rate. The strain and Nb doping play the synergistic enhancement effect. The strain and Nb doping alter the electronic structures of MgH2. A new insight to enhance the dehydrogenation kinetics of MgH2 is proposed.