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

化学与化工学院

科研成果: 书/报告/会议事项章节 › 会议稿件 › 同行评审

1 引用（Scopus）

摘要

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.

源语言	英语
主期刊名	Frontiers of Mechanical Engineering and Materials Engineering II
页	181-184
页数	4
DOI	https://doi.org/10.4028/www.scientific.net/AMM.457-458.181
出版状态	已出版 - 2014
活动	2013 2nd International Conference on Frontiers of Mechanical Engineering and Materials Engineering, MEME 2013 - , 香港期限: 12 10月 2013 → 13 10月 2013

出版系列

姓名	Applied Mechanics and Materials
卷	457-458
ISSN（印刷版）	1660-9336
ISSN（电子版）	1662-7482

会议

会议	2013 2nd International Conference on Frontiers of Mechanical Engineering and Materials Engineering, MEME 2013
国家/地区	香港
时期	12/10/13 → 13/10/13

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

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引用此

Liu, Y., Meng, L. P., Zheng, S. J., & Zhang, S. W. (2014). The DFT studies on a novel hydrogen storage material Mg₁₂Ni_6-xCr_x(x=0,1). 在 Frontiers of Mechanical Engineering and Materials Engineering II (页码 181-184). (Applied Mechanics and Materials; 卷 457-458). https://doi.org/10.4028/www.scientific.net/AMM.457-458.181

@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). 在 Frontiers of Mechanical Engineering and Materials Engineering II. Applied Mechanics and Materials, 卷 457-458, 页码 181-184, 2013 2nd International Conference on Frontiers of Mechanical Engineering and Materials Engineering, MEME 2013, 香港, 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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U2 - 10.4028/www.scientific.net/AMM.457-458.181

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

Y2 - 12 October 2013 through 13 October 2013

ER -

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

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