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

TL;DR

This study uses first-principles simulations to analyze the structural stability, electronic properties, and hydrogen storage potential of lithium-based KXH3 hydrides with X = Zn, Co, revealing their cubic structure and metallic nature.

Contribution

It provides new insights into the stability and electronic characteristics of KXH3 hydrides, expanding understanding of their hydrogen storage capabilities.

Findings

Hydrides are stable with cubic structure (Pm-3m).

Hydrides exhibit metallic behavior based on band structure analysis.

Thermodynamic stability assessed through B-E equations.

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.