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Adsorption and Dissociation of H2 on B n and MgB n (n = 2–7) Clusters: A DFT Investigation

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Abstract

Density functional theory at the B3LYP/6-311++G(d,p) level was used to study the adsorption and dissociation property of a single H2 molecule on MgB n (n = 2–7) clusters. The hydrogenated structures with lowest-energy of different cluster sizes demonstrate that H atoms prefer to bind with the terminated B atoms with small coordination number by single bond. The structural and electronic stabilities of the hydrogenated clusters were investigated via analyzing the average binding energy, fragmentation energy, second-order energy difference, vertical ionization potential, vertical electron affinity and HOMO–LUMO gap energy. We also explored the feasibility of hydrogenation on B n and MgB n clusters from the viewpoints of thermodynamics and kinetics. The results demonstrate that the adsorption and dissociation of H2 on the MgB n clusters vary with cluster sizes. H2 tends to adsorb on the planar boron clusters rather than on three-dimensional boron clusters. Mg doping on B4 can improve the H2 storage both in the terms of thermodynamics and kinetic. Moreover, a new bonding way of H2 with boron clusters was found. Our work provided valuable information for the future boron-based H2 storage nano-materials.

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Acknowledgments

The authors gratefully acknowledge the funding provided by the Laboratory of Science and Technology on Combustion and Explosion (Grant No. 9140C3501021101) and the project funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions for partial financial support.

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Authors and Affiliations

  1. Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, People’s Republic of China

    Yang-Yang Wu & Xue-Hai Ju

  2. Laboratory of Science and Technology on Combustion and Explosion, Xi’an Modern Chemistry Research Institute, Xi’an, 710065, People’s Republic of China

    Si-Yu Xu & Feng-Qi Zhao

Authors
  1. Yang-Yang Wu
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  2. Si-Yu Xu
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Correspondence to Xue-Hai Ju.

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Wu, YY., Xu, SY., Zhao, FQ. et al. Adsorption and Dissociation of H2 on B n and MgB n (n = 2–7) Clusters: A DFT Investigation. J Clust Sci 26, 983–999 (2015). https://doi.org/10.1007/s10876-014-0791-4

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  • DOI: https://doi.org/10.1007/s10876-014-0791-4

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