Yttrium Decorated on Thin Borophene Defect for Hydrogen Storage: A First Principles Study

Abstract

Borophene- two-dimensional (2D) is an emerging material that has engrossed much consideration in the field of energy materials They exhibit a broad range of various incredible properties, which were considered as ground-breaking for different application such as batteries, superconductors, anode materials for photochemical water splitting, and biosensors and super capacitors. Yttrium-decorated borophene (Y-borophene) as a carrier for hydrogen storage have been studied. DFT calculations based on the Dmol3 code were used to investigate adsorption energy and optimal geometry for hydrogen adsorption on pure borophene and Y-borophene. Isolated yttrium atom on borophene have studied for defect. For Y-borophene, the yttrium atom can adsorb eight hydrogen molecules with average adsorption energy of 0.461 eV/H2 which has increased adsorption energy by 33% compared to the pure borophene with the same condition. The hydrogen storage capacity of this material is 15.23 wt.%, demonstrating Y-borophene as a promising candidate for hydrogen storage. In addition, the density of states plots (PDOS) is presented to further comprehend the electronic structures and bonding nature.