Abstract
Ti-decorated graphitic carbon nitride (g-C3N4) monolayer as a promising material system for high-capacity hydrogen storage is proposed through density functional theory calculations. The stability and hydrogen adsorption of Ti-decorated g-C3N4 is analyzed by computing the adsorption energy, the charge population, and electronic density of states. The most stable decoration site of Ti atom is the triangular N hole in g-C3N4 with an adsorption energy of −7.58eV. The large diffusion energy barrier of the adsorbed Ti atom of ∼6.00eV prohibits the cluster formation of Ti atoms. The electric field induced by electron redistribution of Ti-adsorbed porous g-C3N4 significantly enhanced hydrogen adsorption up to five H2 molecules at each Ti atom with an average adsorption energy of −0.30eV/H2. The corresponding hydrogen capacity reaches up to 9.70wt% at 0K. In addition, the hydrogen capacity is predicted to be 6.30wt% at 233K and all adsorbed H2 are released at 393K according to molecular dynamics simulation. Thus, the Ti-decorated g-C3N4 monolayer is suggested to be a promising material for hydrogen storage suggested by the DOE for commercial applications.
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