The DFT Studies on a Novel Hydrogen Storage Material Mg12Ni6-xCrx(x=0,1)

Ying Liu; Ling Peng Meng; Shi Jun Zheng; Shao Wen Zhang

doi:10.4028/www.scientific.net/AMM.457-458.181

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 457-458The DFT Studies on a Novel Hydrogen Storage...

The DFT Studies on a Novel Hydrogen Storage Material Mg₁₂Ni_6-xCr_x(x=0,1)

Abstract:

The structural, electronic and thermodynamics stability properties of the new hydrogen storage materials Mg₁₂Ni_6-xCr_x (x=0, 1) are analyzed based on the density functional theory (DFT). The enthalpy of hydride formation of Mg-Ni alloys is-65.07kJ/mol (H₂). For a small range of Cr doping, the enthalpy of hydride formation of the Mg-Ni-Cr system is-54.99 kJ/mol (H₂), widely accepted as considerable value for applications. The thermodynamics properties of Mg₁₂Ni_6-xCr_x H₂(x=0, 1) are expected to be improved by addition of Cr elements. The results will play an important role in practical research field.

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Periodical:

Applied Mechanics and Materials (Volumes 457-458)

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181-184

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.457-458.181

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Online since:

October 2013

Authors:

Ying Liu, Ling Peng Meng, Shi Jun Zheng, Shao Wen Zhang

Keywords:

Crystal Structure, Density Functional Theory (DFT), Electron Structures, Hydrogen Storage Materials

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