The role of V_2O_5 on the dehydrogenation and hydrogenation in magnesium hydride: An ab initio study

摘要

Ab initio density functional theory calculations are performed to study the experimentally observed catalytic role of V_2O_5 in the recycling of hydrogen in magnesium hydride. We find that the Mg-H bond length becomes elongated when MgH_2 clusters are pos