On ionic transport through pores in a borophene–graphene membrane

Abstract

Within the framework of multiscale modeling, a detailed study of ionic transport in porous borophene–graphene was carried out. Precision density functional theory calculations made it possible to obtain the most energetically favorable pore configurations in borophene–graphene, as well as charge states in defective and defect-free borophene–graphene. The latter was investigated both on the basis of the electron density difference and the Bader charge analysis. These results were used in the subsequent dynamical model of ionic transport through pores in borophene–graphene. Such a multiscale approach made it possible to establish that the porous borophene–graphene membrane has current generating properties due to salt concentration gradient and rectifying properties similar to semiconductor electrical devices. The ionic transport is mainly due to the partial charge of boron and carbon atoms of borophene–graphene. The values of ionic diffusion-osmotic currents and selectivity factors for the porous borophene–graphene membranes of various diameters were obtained.