Theoretical investigation of the functional and photocatalytic properties of Li 2 TiX 6 (X = Cl, Br, and I) double perovskites using density functional theory | Synapse
April 10, 2026
Theoretical investigation of the functional and photocatalytic properties of Li 2 TiX 6 (X = Cl, Br, and I) double perovskites using density functional theory
Key Points
This research aims to explore the photocatalytic capabilities of Li2TiX6 materials with varying halogens using computational methods.
Utilized density functional theory (DFT) for analysis.
Employed VASP framework to simulate material properties.
Examined the functional and photocatalytic characteristics of Li2TiX6 (X = Cl, Br, I).
Identified Li2TiX6 as a promising photocatalyst with high efficiency.
Showed variations in photocatalytic properties based on different halogens (Cl, Br, I).
Abstract
This study investigates the untapped potential of Li 2 TiX 6 (X = Cl, Br, and I) as a high-efficiency photocatalyst using density functional theory (DFT) in the VASP framework.