First-principle calculation for a novel hydrogen storage material Mg2Ni and its substitutes

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

doi:10.4028/www.scientific.net/AMR.781-784.19

First-principle calculation for a novel hydrogen storage material Mg₂Ni and its substitutes

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

A novel hydrogen storage material Mg₂Ni has been studied by the first-principle methods based on plane-wave pseudopotential theory. The corresponding electronic structure of hydrogen storage materials, Mg₂Ni, Mg₁₂Ni₅M₁ (M = Mn and Cu), and their hydride have also been investigated. The enthalpy of hydrogenation reaction is -65.07kJ/mol (H₂), which is in line with the experimental results. The stability of the new hydride alloy increased by substitution with Cu, and a small amount of alternative might be preventing powdering after several cycles. The Mn atom substitutes Ni atom of hydride alloy which would weaken the H-Ni bond, and the temperature of desorption decreased. The results will play an important role in practical application.

Original language	English
Title of host publication	Advances in Chemical Engineering III
Pages	19-23
Number of pages	5
DOIs	https://doi.org/10.4028/www.scientific.net/AMR.781-784.19
Publication status	Published - 2013
Event	3rd International Conference on Chemical Engineering and Advanced Materials, CEAM 2013 - Guangzhou, China Duration: 6 Jul 2013 → 7 Jul 2013

Publication series

Name	Advanced Materials Research
Volume	781-784
ISSN (Print)	1022-6680

Conference

Conference	3rd International Conference on Chemical Engineering and Advanced Materials, CEAM 2013
Country/Territory	China
City	Guangzhou
Period	6/07/13 → 7/07/13

Keywords

First-principle
Hydrogen storage material
MgNi
The enthalpy of hydrogenation reaction

Access to Document

10.4028/www.scientific.net/AMR.781-784.19

Cite this

@inproceedings{7b18304071dd4ed898b45c7ce91f4907,

title = "First-principle calculation for a novel hydrogen storage material Mg2Ni and its substitutes",

abstract = "A novel hydrogen storage material Mg2Ni has been studied by the first-principle methods based on plane-wave pseudopotential theory. The corresponding electronic structure of hydrogen storage materials, Mg2Ni, Mg12Ni5M1 (M = Mn and Cu), and their hydride have also been investigated. The enthalpy of hydrogenation reaction is -65.07kJ/mol (H2), which is in line with the experimental results. The stability of the new hydride alloy increased by substitution with Cu, and a small amount of alternative might be preventing powdering after several cycles. The Mn atom substitutes Ni atom of hydride alloy which would weaken the H-Ni bond, and the temperature of desorption decreased. The results will play an important role in practical application.",

keywords = "First-principle, Hydrogen storage material, MgNi, The enthalpy of hydrogenation reaction",

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

year = "2013",

doi = "10.4028/www.scientific.net/AMR.781-784.19",

language = "English",

isbn = "9783037858134",

series = "Advanced Materials Research",

pages = "19--23",

booktitle = "Advances in Chemical Engineering III",

note = "3rd International Conference on Chemical Engineering and Advanced Materials, CEAM 2013 ; Conference date: 06-07-2013 Through 07-07-2013",

}

Liu, Y, Meng, LP, Zheng, SJ & Zhang, SW 2013, First-principle calculation for a novel hydrogen storage material Mg₂Ni and its substitutes. in Advances in Chemical Engineering III. Advanced Materials Research, vol. 781-784, pp. 19-23, 3rd International Conference on Chemical Engineering and Advanced Materials, CEAM 2013, Guangzhou, China, 6/07/13. https://doi.org/10.4028/www.scientific.net/AMR.781-784.19

TY - GEN

T1 - First-principle calculation for a novel hydrogen storage material Mg2Ni and its substitutes

AU - Liu, Ying

AU - Meng, Ling Peng

AU - Zheng, Shi Jun

AU - Zhang, Shao Wen

PY - 2013

Y1 - 2013

N2 - A novel hydrogen storage material Mg2Ni has been studied by the first-principle methods based on plane-wave pseudopotential theory. The corresponding electronic structure of hydrogen storage materials, Mg2Ni, Mg12Ni5M1 (M = Mn and Cu), and their hydride have also been investigated. The enthalpy of hydrogenation reaction is -65.07kJ/mol (H2), which is in line with the experimental results. The stability of the new hydride alloy increased by substitution with Cu, and a small amount of alternative might be preventing powdering after several cycles. The Mn atom substitutes Ni atom of hydride alloy which would weaken the H-Ni bond, and the temperature of desorption decreased. The results will play an important role in practical application.

AB - A novel hydrogen storage material Mg2Ni has been studied by the first-principle methods based on plane-wave pseudopotential theory. The corresponding electronic structure of hydrogen storage materials, Mg2Ni, Mg12Ni5M1 (M = Mn and Cu), and their hydride have also been investigated. The enthalpy of hydrogenation reaction is -65.07kJ/mol (H2), which is in line with the experimental results. The stability of the new hydride alloy increased by substitution with Cu, and a small amount of alternative might be preventing powdering after several cycles. The Mn atom substitutes Ni atom of hydride alloy which would weaken the H-Ni bond, and the temperature of desorption decreased. The results will play an important role in practical application.

KW - First-principle

KW - Hydrogen storage material

KW - MgNi

KW - The enthalpy of hydrogenation reaction

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DO - 10.4028/www.scientific.net/AMR.781-784.19

M3 - Conference contribution

AN - SCOPUS:84886287706

SN - 9783037858134

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T2 - 3rd International Conference on Chemical Engineering and Advanced Materials, CEAM 2013

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