First-principles design of a lead-free Cs 2 LiFeCl 6 double perovskite for solar-driven hydrogen evolution and CO 2 reduction

Materials Advances 2026 Open access

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Authors: Md. Jahidul Islam, Mahbub Alam Rabin, Fahmida Gulshan
DOI: 10.1039/d6ma00157b
Cited by: 1
References: 71

Abstract

First-principles calculations reveal Cs 2 LiFeCl 6 as a stable lead-free double halide perovskite with favorable band-edge alignment for solar-driven H 2 evolution and CO 2 reduction.

Fields of Study & Subjects

Perovskite Materials and Applications Advanced Photocatalysis Techniques Electrocatalysts for Energy Conversion

Publication details

Journal / source
Materials Advances
Publisher
Royal Society of Chemistry (RSC)
Volume
7
Issue
14
Pages
7037–7052
Publication date
1 January 2026
Language
EN