Hydrogen adsorption behavior on AXenes Na₂N and K₂N: a first-principles study

Abstract It is a consensus that the hydrogen economy has come to standstill due lack of feasible storage solutions, especially, suitable materials. In this work, potential new kind two-dimensional (2D) AXenes, Na 2 N and K N, as materials are evaluated by first-principles calculations. particular, we find in T phase indicates capacity high 6.25 wt% with desirable adsorption energy –0.167 eV per H molecule desorption temperature 216 K, identifying T-phase be very promising reversible material. accordance our results, –Na interaction causes charge polarization, which responsible for moderate binding strength. addition, Gibbs free reveals system will more stable molecules loaded on surface.