First principles study of two-dimensional Li 3 CX (X = S and Se) monolayers for hydrogen storage

Sustainable Energy & Fuels 2026

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Authors: Sangeeta Meena, Ramandip Singh, Nidhi Verma, Ashok Kumar
DOI: 10.1039/d5se01387a
Cited by: 0
References: 57

Abstract

The persistent challenges in designing lightweight, reversible hydrogen storage materials are addressed by utilizing a density functional approach and ab initio molecular dynamics (AIMD) analysis of newly proposed Li 3 CX (X = S and Se) monolayers.

Fields of Study & Subjects

Advanced Battery Materials and Technologies Hydrogen Storage and Materials 2D Materials and Applications

Publication details

Journal / source
Sustainable Energy & Fuels
Volume
10
Issue
3
Pages
845–857
Publication date
1 January 2026
Language
EN