AIMD-driven insights into the thermodynamic stability and thermoelectric performance of Li 2 YCuX 6 (X = Cl, Br, I) double perovskites
Abstract
at 9.7 eV. The calculated band-edge positions suggest favorable energetic alignment for photocatalytic water-splitting reactions. However, the present results should be regarded as a first-principles screening assessment, and further investigations are required to fully establish photocatalytic performance. These findings provide theoretical guidance for future experimental and theoretical investigations.
Fields of Study & Subjects
Advanced Battery Materials and Technologies
Electrocatalysts for Energy Conversion
Ammonia Synthesis and Nitrogen Reduction
Publication details
- Journal / source
- RSC Advances
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 16
- Issue
- 39
- Pages
- 44084–44095
- Publication date
- 1 January 2026
- Language
- EN