Journal
APPLIED PHYSICS LETTERS
Volume 102, Issue 3, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4788746
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Funding
- Office of Science of the U.S. Department of Energy [DE-FG02-07ER46434]
- DOE Office of Science [DE-AC02-05CH11231]
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Using first-principles calculations, we study the effect of transition-metal additives (Ti, Fe, Co, and Ni) on the rate of hydrogen desorption in MgH2. The presence of large concentrations of transition-metal impurities causes the Fermi level to shift according to the position of the transition-metal acceptor/donor levels in the band gap. This shift can lower the formation energy of native defects and increase their concentration. The resulting higher rates of hydrogen desorption enhance the prospect of MgH2 as a solid-state hydrogen-storage material. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4788746]
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