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Toward the design of interstitial nonmetals co-doping for Mg-based hydrides as hydrogen storage material

Published online by Cambridge University Press:  22 October 2018

Zhen Wu Open the ORCID record for Zhen Wu [Opens in a new window] ,
Luying Zhu ,
Fusheng Yang ,
Serge N. Nyamsi ,
Ekambaram Porpatham  and
Zaoxiao Zhang
Zhen Wu
Affiliation:
School of Chemical Engineering and Technology, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China
Luying Zhu
Affiliation:
School of Chemical Engineering and Technology, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China
Fusheng Yang
Affiliation:
School of Chemical Engineering and Technology, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China
Serge N. Nyamsi
Affiliation:
HySA Systems Competence Centre, South African Institute for Advanced Materials Chemistry (SAIAMC), University of the Western Cape, Bellville 7535, South Africa
Ekambaram Porpatham
Affiliation:
School of Mechanical Engineering, VIT University, Vellore 632014, India
Zaoxiao Zhang*
Affiliation:
State Key Laboratory of Multiphase Flow in Power Engineering, School of Chemical Engineering and Technology, Xi’an Jiaotong University, Xi’an 710049, People’s Republic of China
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

The strong interactions between Mg and Ni/NiH4 are attributed to harsh operating conditions and difficulties for H2 release, restricting the practical applications of the Mg-based hydrides. In this study, a new method of interstitial nonmetals co-doping was proposed to reduce the strong interactions. The calculation results showed that the method of interstitial nonmetals co-doping causes a more significant reduction in the thermal stability of Mg-based hydrides, as compared with the methods of either single transition metal or nonmetal doping. To determine the influence mechanism, a theoretical study was conducted based on the first-principles calculations. The computations demonstrated that the criss-cross action between B–Ni and N–Mg bonds weakens the bonding effects between Mg and Ni/NiH4. Besides, the mutual interactions between nonmetals and H atoms could weaken Ni–H bonding effects and stimulate the breaking of stable NiH4 clusters, thereby facilitating the release of H2 from the hydride.

Keywords

energy storagehydrogenationelectronic structure
Type
Article
Information
Journal of Materials Research , Volume 33 , Issue 23 , 14 December 2018 , pp. 4080 - 4091
Copyright
Copyright © Materials Research Society 2018 

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