Monolayer AsC(5) as the Promising Hydrogen Storage Material for Clean Energy Applications

One of the critical techniques for developing hydrogen storage applications is the advanced research to build novel two-dimensional materials with significant capacity and effective reversibility. In this work, we perform first-principles unbiased structure search simulations to find a novel AsC [Formula: see text] monolayer with a variety of functionally advantageous characteristics. Based on theoretical simulations, the proposed AsC [Formula: see text] has been found to be energetically, dynamically, and thermally stable, supporting the viability of experiment. Since the coupling between H [Formula: see text] molecules and the AsC [Formula: see text] monolayer is quite weak due to physisorption, it is crucial to be enhanced by thoughtful material design. Hydrogen storage capacity can be greatly enhanced by decorating the AsC [Formula: see text] monolayer with Li atoms. Each Li atom on the AsC [Formula: see text] substrate is shown to be capable of adsorbing up to four H [Formula: see text] molecules with an advantageous average adsorption energy (E [Formula: see text]) of 0.19 eV/H [Formula: see text]. The gravimetric density for hydrogen storage adsorption with 16Li and 64 H [Formula: see text] of a Li-decorated AsC [Formula: see text] monolayer is about 9.7 wt%, which is helpful for the possible application in hydrogen storage. It is discovered that the desorption temperature (T [Formula: see text]) is much greater than the hydrogen critical point. Therefore, such crucial characteristics make AsC [Formula: see text]-Li be a promising candidate for the experimental setup of hydrogen storage.