Yunli Zhang

Charge modulation-driven high-performance reversible hydrogen storage of Be4C3 monolayers near room temperature: A first-principles study

The hydrogen storage capabilities of the (modulated) Be 4 C 3 monolayers have been systematically investigated using first-principles calculations. The Be 4 C 3 monolayer exhibits high gravimetric capacities of 14.29 wt%, but the H 2 adsorption energy is too weak, which motivates...