This research aims to explore the properties of Li2XBH6 (X = Li, Na, K) double perovskites for efficient hydrogen storage and photocatalytic applications.
Utilized density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations to predict material properties.
Analyzed thermodynamic stability to assess suitability for applications.
Identified Li2XBH6 double perovskites as stable materials for hydrogen storage and photocatalytic applications.
Predictions indicate enhanced performance compared to traditional materials.
Abstract
Multifunctional materials of Li 2 XBH 6 (X = Li, Na, K) double perovskite halides for hydrogen storage and photocatalytic application with thermodynamic stability.