DFT-D3 and AIMD investigation of hydrogen storage in the Li-decorated carbon-doped BN analogue of 8-16-4 graphyne

Sustainable Energy & Fuels 2026

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Authors: Radouane Asri, Malak Bounbaâ, Mohamed Khuili, El Houssine Atmani, Nejma Fazouan
DOI: 10.1039/d6se00026f
Cited by: 1
References: 57

Abstract

Density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations were performed to investigate hydrogen storage in a carbon-doped boron nitride (BN) lattice derived from the 8-16-4 graphyne structure, decorated with lithium atoms.

Fields of Study & Subjects

Boron and Carbon Nanomaterials Research Graphene research and applications Hydrogen Storage and Materials

Publication details

Journal / source
Sustainable Energy & Fuels
Publisher
Royal Society of Chemistry (RSC)
Volume
10
Issue
7
Pages
1765–1775
Publication date
1 January 2026
Language
EN