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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
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.

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Article
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Copyright © Materials Research Society 2018 

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References

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