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Substitution effects on the hydrogen storage behavior of AB2 alloys by first principles

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Abstract

The hydrogen storage behavior of the TiCr2 and ZrCr2 alloys substituted with the third components (Zr, V, Fe, Ni) have been studied using first-principles calculations. The change of the hydrogen absorption energies caused by metal doping is arising from the charge transfer among the doped alloys interior. Zr and V atoms devoted abundant electrons, leading to a great enhancement of the H absorption energy, while Fe and Ni atoms always accepted electrons, yielding a remarkable decrease of the H absorption energy. The hydrogen diffusion energy barrier is closely correlated with the geometry effect rather than the electronic structure.

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Authors and Affiliations

  1. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian, 116024, China

    Fen Li & Ji-jun Zhao

  2. College of Advanced Science and Technology, Dalian University of Technology, Dalian, 116024, China

    Fen Li & Ji-jun Zhao

  3. Materials and Thermochemistry Laboratory, Dalian Institute of Chemical Physics, Dalian, 116023, China

    Fen Li & Li-xian Sun

Authors
  1. Fen Li
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  2. Ji-jun Zhao
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  3. Li-xian Sun
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Correspondence to Ji-jun Zhao.

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Li, F., Zhao, Jj. & Sun, Lx. Substitution effects on the hydrogen storage behavior of AB2 alloys by first principles. Front. Phys. 6, 214–219 (2011). https://doi.org/10.1007/s11467-011-0172-5

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