https://doi.org/10.1140/epjb/s10051-022-00312-1
Regular Article - Solid State and Materials
First-principles study of hydrogen storage on Li, Na and K-decorated defective boron nitride nanosheets
1
School of Physics and Electronic-Electrical Engineering, Ningxia University, 750021, Yinchuan, Ningxia, People’s Republic of China
2
College of Physics and Information Technology, Shaanxi Normal University, 710119, Xian, Shaanxi, People’s Republic of China
Received:
26
October
2021
Accepted:
2
March
2022
Published online:
15
March
2022
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.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjb/s10051-022-00312-1.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022
