First-principles investigation on hydrogen storage performance of Li, Na and K decorated borophene

Borophene, a new kind of two-dimensional materials, were successfully synthesized in experiment recently with potential applications. In this study, we have investigated the hydrogen storage performances of alkali-metal (Li, Na and K) doped three types of borophene polytypes synthesized on Ag substrate. It is found that strong binding strength exists between alkali-metal atoms and borophene, where metal atoms on borophene with separated distribution are energy more favorable than the formation of metal clusters, avoiding the aggregation problems. Polarization mechanism plays a dominant role in H2 adsorption and the obtained storage capacities are closely related with the configurations of borophene, types of foreign atoms and the electronic interactions therein. The effects of temperature and pressure have also been taken into consideration through modified van’t Hoff equation. Our results demonstrate that Na-doped S2 and S3 and Li-doped three types of borophene could be severed as promising candidates for hydrogen storage.