Charge-controlled switchable H2 storage on conductive borophene nanosheet

Conductive borophene nanostructures are proposed as an excellent candidate material for charge-controlled switchable H 2 storage. Based on density functional theory calculations, we investigate the H 2 adsorption on the charged borophene nanosheet. It is found that the adsorption energies of H 2 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 H 2 storage and release. Moreover, the positive or negative charging of borophene nanosheets can in principle achieve H 2 storage capacities of 6.5 wt%. These results could provide new insights in searching for materials with exceptionally high H 2 storage capacity.