First-Principles Study on Hydrogen Desorption Properties of Li₄BN₃H₁₀ Doped by Chlorine Anion

Abstract:

The hydrogen storage properties of Li₄BN₃H₁₀ doped by Cl anion are investigated by using first-principles method based on density functional theory. According to the calculated results of formation enthalpy and substitution enthalpy, Cl^- doping may result in the substitution of H by Cl^- in the hydride lattice and accordingly, a favorable thermodynamics modification. The electronic structure analysis indicates that the main peak of H-1s moves close to Fermi level when substituting H^- by Cl^-. The stability of hydrogen in the doped hydride is lowered compared with that in the hydride without doping, which improves the hydrogen desorption properties of the hydride.

• Periodical: Applied Mechanics and Materials (Volume 574)
• Pages: 363-367
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.574.363
• Online since: July 2014
• Authors: Cui Cui Du, Tong Shuo Zhang, Tian Fu Gao, Ren Zhong Huang*
• Keywords: First-Principles Calculation, Formation Enthalpy, Hydrogen Storage Materials, Substitution Enthalpy

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