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First-principles study of hydrogen storage on Pt (Pd)-doped boron nitride sheet

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Abstract

We report a first-principle study of hydrogen adsorption on Platinum (Pt)- and Palladium (Pd)-doped hexagonal boron nitride sheet. The results show that both isolate Pt and Pd atoms are preferred to locate on the top of N atom with binding energies of 5.028 and 4.113 eV, respectively. A maximum of three hydrogen molecules can chemically bind to single Pt/Pd atom, respectively, with the H–H bonds of H2 molecules significantly elongated. The average binding energies per H2 molecule for Pt-/Pd-doped BN sheet are around 1.010 and 0.705 eV, which is higher than that of the pristine-BN sheet. In addition, more H2 molecules would bind with metal-doped BN sheet when more metal atoms are dispersed at the BN sheet. Our calculations offer explanation for the nature of bonding between the metal atom and the hydrogen molecules, which is mainly due to the Kubas interaction and the polarization mechanism.

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Acknowledgments

This work was supported by the National Nature Science Foundation of China (NSFC. Grant No. 11074176 and NSAF. Grant No. 10976019).

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Authors and Affiliations

  1. School of Science, Xi’an Technological University, Xi’an, 710032, China

    Juan Ren

  2. College of Electronics and Information Engineering, Xi’an Technological University, Xi’an, 710032, China

    NingChao Zhang

  3. College of Physical Science and Technology, Sichuan University, Chengdu, 610065, China

    Juan Ren & Hong Zhang

  4. Institute of fluid physics, China Academy of Engineering Physics, Mianyang, 621900, China

    XiaoJuan Peng

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  1. Juan Ren
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  2. NingChao Zhang
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  3. Hong Zhang
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  4. XiaoJuan Peng
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Correspondence to Juan Ren.

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Ren, J., Zhang, N., Zhang, H. et al. First-principles study of hydrogen storage on Pt (Pd)-doped boron nitride sheet. Struct Chem 26, 731–738 (2015). https://doi.org/10.1007/s11224-014-0531-2

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  • DOI: https://doi.org/10.1007/s11224-014-0531-2

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