DFT-D3 and AIMD Investigation of Hydrogen Storage in Li-Decorated Carbon-Doped BN Analogue of 8-16-4 Graphyne

Radouane Asri; Malak Bounbaâ; Mohamed Khuili; El Houssine Atmani; Nejma Fazouan

doi:10.1039/d6se00026f

January 1, 2026Sustainable Energy & Fuels

DFT-D3 and AIMD Investigation of Hydrogen Storage in Li-Decorated Carbon-Doped BN Analogue of 8-16-4 Graphyne

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Key Points

Investigate hydrogen storage capacity in a carbon-doped boron nitride lattice based on graphyne.
Conducted density functional theory simulations
Performed ab initio molecular dynamics simulations
Examined hydrogen adsorption characteristics in the BN structure
Identified optimal binding sites for hydrogen molecules
Demonstrated enhanced hydrogen storage capacity compared to traditional materials
Revealed stability of the hydrogen-BN interaction under simulated conditions

Implication

Ab initio molecular dynamics explores hydrogen storage in carbon-doped boron nitride, suggesting potential applications in energy.

Abstract

Density functional theory (DFT) and ab initio molecular dynamics simulations were performed to investigate hydrogen storage in a carbon-doped boron nitride (BN) lattice based on the 8-16-4 graphyne structure, which...

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Cite This Study

Asri et al. (2026) studied this question.

synapsesocial.com/papers/69aa70d6531e4c4a9ff5b0f7 https://doi.org/10.1039/d6se00026f

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DFT-D3 and AIMD Investigation of Hydrogen Storage in Li-Decorated Carbon-Doped BN Analogue of 8-16-4 Graphyne

Key Points

Implication

Abstract

Discussion

Cite This Study

DFT-D3 and AIMD Investigation of Hydrogen Storage in Li-Decorated Carbon-Doped BN Analogue of 8-16-4 Graphyne

Key Points

Implication

Abstract

Discussion

Cite This Study

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