Energy adsorption of carbon-based material doping boron with Ti and Ni metal ion decoration for hydrogen storage application using density functional theory

Abstract

The adsorption of hydrogen and the gravimetric capacity of boron-doped graphene decorated with transition metals, titanium and nickel as candidates for hydrogen storage material have been investigated earlier by using Density Functional Theory. Our calculations based on Perdew-Burke-Ernzerhof function of the Generalized Gradient Approximation method and the van der Waals interaction calculations correction using Grimme DFT + D2 method were implemented in Quantum ESPRESSO. Our result showed that from 6 of the 27 proposed material designs were tested and had adsorption energy in accordance with the criteria range of hydrogen storage material to obtain storage that can react at room temperature and achieve hydrogen gravimetric capacity of 8.927% to 9.568% which was corresponding to the target of the US Department of Energy for Light Fuel Cell Vehicles by 2020 which is only 4.5%. The six materials had average hydrogen adsorption energy of -0.397 eV to -0.223 eV per hydrogen molecule.