Li-Doped 2D Aza-Fused Covalent Organic Framework: A Promising Avenue for Hydrogen Storage

Sustainable Energy & Fuels, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

In this article, we used DFT calculations and ab initio molecular dynamics simulations, to study two-dimensional (2D) aza-fused covalent organic framework (aza-COF) doped with Li, which is shown be a promising material for hydrogen storage applications.

Язык: Английский

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Modulation of H2 adsorption in C9N

Applied Surface Science, Год журнала: 2025, Номер unknown, С. 162472 - 162472

Опубликована: Янв. 1, 2025

Язык: Английский

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Effect of N-doping and biaxial compressive strain on H2 adsorption of 2D holey graphyne monolayer via first-principles study

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 115, С. 186 - 197

Опубликована: Март 10, 2025

Язык: Английский

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Encapsulation of inert gas on Sc-decorated Si12C12 heterofullerene for reversible hydrogen storage: A first-principles investigation

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 116, С. 155 - 167

Опубликована: Март 12, 2025

Язык: Английский

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Exploration of Hydrogen Storage Exhibited by Rh‐Decorated Pristine and Defective Graphenes: A First‐Principles Study

Energy Storage, Год журнала: 2024, Номер 6(8)

Опубликована: Ноя. 17, 2024

ABSTRACT We utilized density functional theory (DFT) to ascertain the storage of hydrogen in Rh‐decorated pristine (PG) and defective graphenes, primarily graphitic‐N (GNG) pyridinic‐N (PNG). The binding energy a single Rh atom on PG, GNG, PNG was found be −1.87, −2.18, −4.01 eV, respectively. PG exhibits weak adsorption molecules (−0.06 eV/H 2 ). On other hand, graphenes show incredibly higher energy. As per latest guidelines U.S. Department Energy (DOE), GNG (Rh@GNG) is best material out three systems investigated here. atom‐decorated adsorbs up 4H . Uniform decoration graphene surfaces with atoms necessary improve performance. Both sides are decorated 8Rh atoms, which can adsorb 24H molecules, an average −0.33 mechanism H host system has been explored based DFT‐evaluated deformation charge density, partial states (PDOS), non‐covalent interaction (NCI) plots. For better understanding process, diffusion barrier metal computed using climbing image nudged elastic band (CI‐NEB) method, thermal stability evaluated through ab initio molecular dynamics (AIMD) simulations.

Язык: Английский

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Superalkali OLi3 anchored biphenylene for hydrogen storage: Acumen from first-principles study

Journal of Energy Storage, Год журнала: 2024, Номер 108, С. 114947 - 114947

Опубликована: Дек. 24, 2024

Язык: Английский

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