Ab initio mechanistic insights into the stability, diffusion and storage capacity of sI clathrate hydrate containing hydrogen

Gas hydrates are non-conventional materials offering great potential in capturing, storage, and sequestration of different gases. The weak van der Waals interactions between a gas molecule the pore walls stabilize these non-stoichiometric structures. present article reports an ab initio improved density functional (vdW-DF2) study devoted to associated with H2, CH4, CO2 adsorption sI clathrate hydrate. provides stability, diffusion, energy storage possible mixed occupancy cages presence H2. results also provided hydrogen landscapes estimated diffusion activation barriers large small cage be 0.181 0.685 eV, respectively. In addition, showed that CH4 or could enhance capacity, thermodynamic clathrates. volumetric gravimetric molecular content H2–CH4 binary calculated 2.0 kW h/kg, 1.8 h/L, 5.0 wt%, These comparable DOE targets storage.