Abstract
The electronic structure and Hydrogen storage capability of Zr-decorated Graphyne has theoretically investigated by using first principle of density functional theory (DFT). The Zr atom is decorated on the hexagonal ring with binding energy of 3.875eV. The Zr atom can adsorb upto five hydrogen molecules. The average binding energy of the system is calculated to be 0.417eV. The hydrogen molecules adsorbed with an average desorption temperature of 434.577K. When Zr atom is placed on the alternate hexagonal ring, the implied wt% comes out as 5.65% which is close to DoE criteria. Thus the system can serve as a promising material for hydrogen storage.
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