First principles study of dehydrogenation properties of alkali/alkali-earth metal doped Mg7TiH16

Authors: Chen Y., Dai J., Xie R., Song Y., Bououdina M.

Author Affiliations: Chen, Y., School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, 2 West Wenhua Road, Weihai, 264209, China; Dai, J., School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, 2 West Wenhua Road, Weihai, 264209, China; Xie, R., School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, 2 West Wenhua Road, Weihai, 264209, China; Song, Y., School of Materials Science and Engineering, Harbin Institute of Technology at Weihai, 2 West Wenhua Road, Weihai, 264209, China; Bououdina, M., Department of Physics, College of Science, University of Bahrain, PO Box 32038, Bahrain

Publication Date: 2017

First principles calculations were performed to investigate the influence of vacancy and alkali/alkali earth metals (Li, Na, K and Ca) doping on the dehydrogenation properties of Mg7TiH16. The occupation energy of dopants and dehydrogenation energy of defected Mg7TiH16 were calculated. It was found that dopants prefer to substitute for Mg atom leading to a distortion of the structure of the matrix, and therefore destabilize the system. All doped systems were found to possess a lower hydrogen release energy than undoped Mg7TiH16. The obtained results indicate that alkali/alkali-earth metals represent excellent dopants for Mg7TiH16 resulting in an improvement of its dehydrogenation characteristics by lowering its equilibrium temperature/pressure. © 2017 Elsevier B.V.

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Eshan2020-11-28T18:54:51+00:00

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