Abstract

We investigate adsorption of molecular hydrogen on pristine ZnO monolayers using quantum liquid density-functional theory (QLDFT). The work evaluates volumetric and gravimetric hydrogen storage capacities over 77 K to 450 K and external pressures up to 200 bar, and obtains adsorption enthalpies by fitting computed adsorption densities to the Toth model isotherm. The study finds tighter confinement than graphene and reports an isosteric heat of adsorption approaching 3.2 kJ mol−1 in the low-density regime.

Abstract

We investigate adsorption of molecular hydrogen on pristine ZnO monolayers using quantum liquid density-functional theory (QLDFT). The work evaluates volumetric and gravimetric hydrogen storage capacities over 77 K to 450 K and external pressures up to 200 bar, and obtains adsorption enthalpies by fitting computed adsorption densities to the Toth model isotherm. The study finds tighter confinement than graphene and reports an isosteric heat of adsorption approaching 3.2 kJ mol−1 in the low-density regime.

Abstract

We investigate adsorption of molecular hydrogen on pristine ZnO monolayers using quantum liquid density-functional theory (QLDFT). The work evaluates volumetric and gravimetric hydrogen storage capacities over 77 K to 450 K and external pressures up to 200 bar, and obtains adsorption enthalpies by fitting computed adsorption densities to the Toth model isotherm. The study finds tighter confinement than graphene and reports an isosteric heat of adsorption approaching 3.2 kJ mol−1 in the low-density regime.

Abstract

We investigate adsorption of molecular hydrogen on pristine ZnO monolayers using quantum liquid density-functional theory (QLDFT). The work evaluates volumetric and gravimetric hydrogen storage capacities over 77 K to 450 K and external pressures up to 200 bar, and obtains adsorption enthalpies by fitting computed adsorption densities to the Toth model isotherm. The study finds tighter confinement than graphene and reports an isosteric heat of adsorption approaching 3.2 kJ mol−1 in the low-density regime.