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Insight into destabilization mechanism of Mg-based hydrides interstitially co-doped with nonmetals: a DFT study

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Abstract

Mg-based metal hydride is one of the most promising materials for hydrogen energy storage. However, the high thermal stability due to strong bonding effects between the atoms limits its practical application. In order to reduce the thermal stability, a method of doping double nonmetals into Mg-based system was proposed in this study. The density functional theory (DFT) calculation results showed that the thermal stabilities of both the B-N co-doped Mg-based alloy and its hydride are reduced compared with pure Mg-based system. The relative formation enthalpies of the alloy and its hydride are 0.323 and 0.595 eV atom−1, respectively. The values are much higher than those for either singly B- or N-doped Mg-based system. The more significant destabilization by doping double nonmetal elements than single element is mainly attributed to a dual effect in weakening Mg–Ni/NiH4 bonds, caused by criss-cross interactions between B–Ni and N–Mg bonds.

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Authors and Affiliations

  1. School of Chemical Engineering and Technology, Xi’an Jiaotong University, Xi’an, 710049, P.R. China

    Zhen Wu, Luying Zhu, Fusheng Yang & Zaoxiao Zhang

  2. State Key Laboratory of Multiphase Flow in Power Engineering, Xi’an Jiaotong University, Xi’an, 710049, P.R. China

    Zaoxiao Zhang

  3. HySA Systems Competence Centre, South African Institute for Advanced Materials Chemistry (SAIAMC), University of the Western Cape, Cape Town, South Africa

    Serge N. Nyamsi

Authors
  1. Zhen Wu
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  2. Luying Zhu
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  3. Fusheng Yang
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  4. Zaoxiao Zhang
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  5. Serge N. Nyamsi
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Correspondence to Zhen Wu.

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Wu, Z., Zhu, L., Yang, F. et al. Insight into destabilization mechanism of Mg-based hydrides interstitially co-doped with nonmetals: a DFT study. Eur. Phys. J. B 91, 73 (2018). https://doi.org/10.1140/epjb/e2018-80520-4

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  • DOI: https://doi.org/10.1140/epjb/e2018-80520-4

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