Fe、Co和Ni掺杂LiBH<sub>4</sub>放氢性能的第一性原理研究

doi:10.11896/cldb.201902005

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Abstract This work involves a comparative first-principles calculation based on the density functional theory in order to provide a new insight into dehydrogenation characteristics of the transition metal (Fe, Co, Ni) doped LiBH₄. Results showed that Fe, Co or Ni doping all can effectively improve the dehydrogenation performance of LiBH₄ due to the weaker covalent bonding interaction between B-H and ionic bonding interaction between Li-B/H, especially the formation of Fe/Co/Ni-B bonds. For Li₇MB₈H₃₂ (M=Li, Fe, Co, Ni) systems considered here, dehydrogenation energies are negatively correlated with electronegativity of metal M, i.e. an increase in electronegativity of metal M leads to a decrease of the system’s dehydrogenation energy. Compared to Fe- and Co-doped systems, Ni-doped system, which has relatively low occupation energy and dehydrogenation energy according to the calculation, displays a satisfactory dehydrogenation performance. Our work has indicated from the perspective of computational simulation that combining LiBH₄ with a metal element more electronegative than Li is an effective approach to the destabilization of LiBH₄.

Key words： first-principles calculation metal borohydride lithium borohydride dehydrogenation performance transitional metal doping

Published: 31 January 2019

CLC number:

O641.4

Fund:This work was financially supported by the Natural Science Foundation of China (51401056, 51661002), the Natural Science Foundation of Guangxi (2015GXNSFAA139259, 2018GXNSFAA138189).

About author:: Xiaohua Mo received his PhD in space physics from Peking University in 2012. He is currently an associate professor of Guangxi University for Nationalities. His research is focused on ionosphere and solid-state hydrogen storage materials.Weiqing Jiang received her PhD in chemical technology from Guangxi University in 2010. She is currently a professor of Guangxi University. Her research is focused on solid-state hydrogen storage materials and electrode materials of nickel/metal-hydride rechargeable batte-ries.

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Cite this article:

MO Xiaohua,JIANG Weiqing. Dehydrogenation Characteristics of Fe-, Co- and Ni-doped LiBH₄: a Comparative First-Principles Study[J]. Materials Reports, 2019, 33(2): 225-229.

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http://www.mater-rep.com/EN/10.11896/cldb.201902005 OR http://www.mater-rep.com/EN/Y2019/V33/I2/225

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