First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane

Based on density functional theory (DFT) and pseudopotential plane-wave method. CH4 adsorption properties of Ti-decorated graphdiyne (Ti-GDY) when introducing H2 are calculated. The results indicate that Ti-GDY adsorbs 30 CH4 and 6 H2 on the double-side. The storage capacity of CH4 is 63.54 wt%, and the average adsorption energy is - 0.170 eV. H2 biases the polarization direction of CH4 towards the Z-axis (perpendicular to the substrate plane), and accumulates negative charge on the C atom on the substrate to form a negative charge center. Introduction H2 improves the CH4 adsorption properties of Ti-GDY, which is a promising energy storage method.