首页|First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane
First-principles study of the impact of hydrogen on the adsorption properties of Ti-decorated graphdiyne storage methane
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NSTL
Elsevier
Based on density functional theory (DFT) and pseudopotential plane-wave method. CH4 adsorption properties of Ti-decorated graphdiyne (Ti-GDY) when introducing H-2 are calculated. The results indicate that Ti-GDY adsorbs 30 CH4 and 6 H-2 on the double-side. The storage capacity of CH4 is 63.54 wt%, and the average adsorption energy is -0.170 eV. H-4 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 H-2 improves the CH4 adsorption properties of Ti-GDY, which is a promising energy storage method.
First-principlesGraphdiyneTi-decoratedMethane and hydrogen mixed storageAdsorption capacityMETAL-ORGANIC FRAMEWORKNATURAL-GASGRAPHYNECAPACITYGRAPHENECARBONCH4OXYGEN
NSTL
Elsevier
