Effects of metals (X = Zn, Co) on structure, electronic bands and gravimetric capacity of KXH$_3$ hydrides (2406.05530v1)

Abstract: Using the WIEN2K code, the hydrogen storage capabilities of lithium-based KXH$_3$ (X = Zn, Co) hydrides perovskites are examined. To verify the stability of these hydrides, first-principles simulations are employed to examine their structural, electronic, and hydrogen storage capabilities. These compositions' structural investigation shows that the hydrides are stable and part of the cubic space group (221 Pm-3m). We have examined several aspects of these composition's features throughout, using the Perdew-Burke-Ernzerhof generalized gradient approximation. The study identifies stable phases and structural parameters of hydrides using B-E equations, assessing thermodynamic stability in terms of hydrogen storage capacities. The metallic nature of these hydrides is confirmed through band structure and density calculations using WIEN2K.