Charge-controlled switchable H2 storage on conductive borophene nanosheet

Abstract

Conductive borophene nanostructures are proposed as an excellent candidate material for charge-controlled switchable H2 storage. Based on density functional theory calculations, we investigate the H2 adsorption on the charged borophene nanosheet. It is found that the adsorption energies of H2 on either positively or negatively charged borophene nanosheets are dramatically enhanced in compared with the neutral material. Charge modulation strategies therefore offer the potential for spontaneous, controllable H2 storage and release. Moreover, the positive or negative charging of borophene nanosheets can in principle achieve H2 storage capacities of 6.5 wt%. These results could provide new insights in searching for materials with exceptionally high H2 storage capacity.