+Advanced Search
First-principles Calculations of Materials for Hydrogen Storage of LiN2H3BH3 and LiNH2BH3
DOI:
Author:
Affiliation:

Faculty of Materials and Energy,Southwest University,Faculty of Materials and Energy,Southwest University

Clc Number:

TK91, O613.81, O613.61

Fund Project:

  • Article
  • |
  • Figures
  • |
  • Metrics
  • |
  • Reference
  • |
  • Related
  • |
  • Cited by
  • |
  • Materials
  • |
  • Comments
    Abstract:

    In this paper, based on the first-principles density functional theory, the crystal structures, band stuctures and chemical bond properties of high-temperature phase(short for α-LiHB), low-temperature phase(short for β-LiHB) in LiN2H3BH3 and LiNH2BH3(short for LiAB) materials for hydrogen storage have been studied. The caculated hydrogen removal energies showed that Hδ+(N1), connected with Li , played a major role in the intial stage of dehydrogenation and low-temperature phase β-LiHB was easier to desorpt hydrogen than high-temperature phase α-LiHB. Then, HOMO and LUMO caculated by Dmol3 indicated that dehydrogenation of α-LiHB was through H-N1…B and H-N2…B, while β-LiHB and LiAB were only through H-N1…B. The energy gap of HOMO-LUMO suggested that chemicalSstability of LiAB, α-LiHB and β-LiHBH was: LiAB>α-LiHB>β-LiHB. All the researches provided theoretical basis for the synthesis of polyphase LiHB in some way.

    Reference
    Related
    Cited by
Get Citation

[WANG Yang, WANG Qiang. First-principles Calculations of Materials for Hydrogen Storage of LiN2H3BH3 and LiNH2BH3[J]. Rare Metal Materials and Engineering,2017,46(8):2156~2162.]
DOI:[doi]

Copy
Article Metrics
  • Abstract:
  • PDF:
  • HTML:
  • Cited by:
History
  • Received:April 27,2015
  • Revised:September 14,2015
  • Adopted:October 13,2015
  • Online: November 16,2017
  • Published: