Hydrogen storage on metal decorated pristine siligene and metal decorated boron-doped siligene

In this work, two schemes were studied to improve hydrogen storage on metal decorated two-dimensional siligene (SiGe). In the first one, Li-, Sc- and Ti atoms are adsorbed on pristine siligene monolayer (SiGeML), while in the second scheme Li-, Sc- and Ti atoms decorated B-doped siligene monolayer (BSiGeML). The results show that boron doping improves the interaction between metal atom and SiGeML. The numerical results indicate that H-2 molecules are slightly physisorbed on the Li atom, while they are strongly physisorbed on Sc- and Ti-decorated monolayers. The Sc-decorated BSiGeML and Sc-decorated SiGeML have the highest hydrogen storage capacity, both systems were capable of storing five H-2 molecules, whereas Li- and Ti-decorated BSiGeML and Ti-decorated SiGeML can adsorb up to four H-2 molecules. SiGeML and BSiGeML decorated with Sc atoms could have potential as efficient hydrogen molecular storage media. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The study investigated two schemes to enhance hydrogen storage on metal decorated two-dimensional siligene. Boron doping was found to improve the interaction between metal atoms and siligene, with Sc atoms having the most significant impact on hydrogen storage capacity.