First-principles study of hydrogen storage on Li, Na and K-decorated defective boron nitride nanosheets

Li-Chun Wang, Zhi-Cai Zhang, Liang-Cai Ma (), Ling Ma and Jian-Min Zhang
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Li-Chun Wang: Ningxia University
Zhi-Cai Zhang: Ningxia University
Liang-Cai Ma: Ningxia University
Ling Ma: Ningxia University
Jian-Min Zhang: Shaanxi Normal University

The European Physical Journal B: Condensed Matter and Complex Systems, 2022, vol. 95, issue 3, 1-14

Abstract: Abstract The hydrogen storage properties of alkali metals (AM) atom decorated defective boron nitride nanosheets (BNNSs) are systematically investigated using First-principles calculations. AM atoms are well dispersed on the BNNSs with B vacancy and BN divacancy defects without the problem of clustering. There are up to four, six and six polarized H2 molecules adsorbed on per Li, Na and K atoms, respectively, with the average adsorption energy of 0.157–0.243 eV/H2. Electronic structure analysis reveals that the H2 molecules are adsorbed via polarization mechanism and orbital hybridization between AM atoms and H2 molecules. For double-sided AM atoms adsorption, the corresponding theoretical hydrogen gravimetric density reaches up to 6.65–9.00 wt%. Using van’t Hoff equation and ab initio molecular dynamics simulations, the thermal stability of the H2 adsorbed system is also investigated. Graphical abstract Both the polarization mechanism and the orbital hybridization are responsible for the adsorption of hydrogen molecules.

Date: 2022
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DOI: 10.1140/epjb/s10051-022-00312-1

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