Hydrogen molecule adsorption on triazine carbon nitride nanosheet decorated with Rh, Ir, Pd, and Pt elements for hydrogen storage applications

As materials for hydrogen storage is one of the most popular form of energy storage materials, therefore hydrogen storage materials has been widely explored. As the active of platinum-group elements, their decoration on the surface of triazine-based graphitic carbon nitride nanosheet as affective hydrogen storage could be explored. Adsorption of hydrogen molecules on the Rh-, Ir-, Pd-, and Pt-decorated onto triazine-based graphitic carbon nitride nanosheets was therefore studied using the periodic DFT method. Based on the most stable configurations of metal-decorated triazine-based graphitic carbon nitride nanosheets, their adsorption abilities on hydrogen molecules are in orders: H-2/Ir-g-C3N4 > > H-2/Rh-g-C3N4 > H-2/Pt-g-C3N4 > H-2/Pd-g-C3N4 derivatives for single hydrogen molecule adsorption, and 2H(2)/Ir-g-C3N4 > > 2H(2)/Rh-g-C3N4 > > 2H(2)/ Pt-g-C3N4 similar to 2H(2)/Pt-g-C3N4 derivatives for the second step of the hydrogen molecule adsorption. The Ir-decorated derivative was found as the best hydrogen storage property and its stepwise adsorption energies of three hydrogen molecules of -3.10 eV, -1.23 eV and - 0.03 eV were obtained. All the metal-decorated derivatives were suggested as hydrogen storage materials.