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

The DFT studies on a novel hydrogen storage material Mg₁₂Ni_6-xCr_x(x=0,1)

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

School of Chemistry and Chemical Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

1 Citation (Scopus)

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(x=0,1)H₂(x=0,1) are expected to be improved by addition of Cr elements. This study is very important for the actual application.

Original language	English
Title of host publication	Frontiers of Mechanical Engineering and Materials Engineering II
Pages	181-184
Number of pages	4
DOIs	https://doi.org/10.4028/www.scientific.net/AMM.457-458.181
Publication status	Published - 2014
Event	2013 2nd International Conference on Frontiers of Mechanical Engineering and Materials Engineering, MEME 2013 - , Hong Kong Duration: 12 Oct 2013 → 13 Oct 2013

Publication series

Name	Applied Mechanics and Materials
Volume	457-458
ISSN (Print)	1660-9336
ISSN (Electronic)	1662-7482

Conference

Conference	2013 2nd International Conference on Frontiers of Mechanical Engineering and Materials Engineering, MEME 2013
Country/Territory	Hong Kong
Period	12/10/13 → 13/10/13

Keywords

Crystal structure
Density functional theory
Electron structures
Hydrogen storage materials

Access to Document

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

Cite this

@inproceedings{a36142cb9f924c899bedfb76565ff964,

title = "The DFT studies on a novel hydrogen storage material Mg12Ni6-xCrx(x=0,1)",

abstract = "The structural, electronic and thermodynamics stability properties of the new hydrogen storage materials Mg12Ni6-xCrx(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 Mg12Ni6-xCrx(x=0,1)H2(x=0,1) are expected to be improved by addition of Cr elements. This study is very important for the actual application.",

keywords = "Crystal structure, Density functional theory, Electron structures, Hydrogen storage materials",

author = "Ying Liu and Meng, {Ling Peng} and Zheng, {Shi Jun} and Zhang, {Shao Wen}",

year = "2014",

doi = "10.4028/www.scientific.net/AMM.457-458.181",

language = "English",

isbn = "9783037859247",

series = "Applied Mechanics and Materials",

pages = "181--184",

booktitle = "Frontiers of Mechanical Engineering and Materials Engineering II",

note = "2013 2nd International Conference on Frontiers of Mechanical Engineering and Materials Engineering, MEME 2013 ; Conference date: 12-10-2013 Through 13-10-2013",

}

Liu, Y, Meng, LP, Zheng, SJ & Zhang, SW 2014, The DFT studies on a novel hydrogen storage material Mg₁₂Ni_6-xCr_x(x=0,1). in Frontiers of Mechanical Engineering and Materials Engineering II. Applied Mechanics and Materials, vol. 457-458, pp. 181-184, 2013 2nd International Conference on Frontiers of Mechanical Engineering and Materials Engineering, MEME 2013, Hong Kong, 12/10/13. https://doi.org/10.4028/www.scientific.net/AMM.457-458.181

TY - GEN

T1 - The DFT studies on a novel hydrogen storage material Mg12Ni6-xCrx(x=0,1)

AU - Liu, Ying

AU - Meng, Ling Peng

AU - Zheng, Shi Jun

AU - Zhang, Shao Wen

PY - 2014

Y1 - 2014

N2 - The structural, electronic and thermodynamics stability properties of the new hydrogen storage materials Mg12Ni6-xCrx(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 Mg12Ni6-xCrx(x=0,1)H2(x=0,1) are expected to be improved by addition of Cr elements. This study is very important for the actual application.

AB - The structural, electronic and thermodynamics stability properties of the new hydrogen storage materials Mg12Ni6-xCrx(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 Mg12Ni6-xCrx(x=0,1)H2(x=0,1) are expected to be improved by addition of Cr elements. This study is very important for the actual application.

KW - Crystal structure

KW - Density functional theory

KW - Electron structures

KW - Hydrogen storage materials

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DO - 10.4028/www.scientific.net/AMM.457-458.181

M3 - Conference contribution

AN - SCOPUS:84887562354

SN - 9783037859247

T3 - Applied Mechanics and Materials

SP - 181

EP - 184

BT - Frontiers of Mechanical Engineering and Materials Engineering II

T2 - 2013 2nd International Conference on Frontiers of Mechanical Engineering and Materials Engineering, MEME 2013

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