| 초록 |
Several perovskite-type hydride materials have recently gained much interest to explore their suitability and stability as hydrogen storage materials. In particular, AMgH3 (A-alkali elements) has been received considerable attention among these perovskite-type hydrides. KMgH3 is one of the new promising candidates for hydrogen storage due to its light weight and relatively low cost. Here, we investigated the structural and phase stability and electronic properties of M-doped KMgH3 (M = Li, Na, Rb, or Cs) at the A-site of hydrides using first-principles density functional theory (DFT) calculations. The formation enthalpies (ΔHf) in four possible dehydrogenation reactions were calculated to obtain the best reaction pathway to release hydrogen. In addition, the strain effects on the enthalpy of formation were systematically examined. These studies will be useful to efficiently design the new promising perovskite-type hydrides for hydrogen storage. |
