Browsing by Subject "hydrogen storage"

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Basis Set Superposition Error: Effects of the Boys‒Bernardi Correction on the DFT Modeling of Hydrogen Sorption on Low-Dimensional Carbon Nanomaterials

Alantev, K.V.; Babailova, D.V.; Kaplun, M.V.; Anikina, E.V.; Ahuja, R. (2024-05-12)

Abstract: DFT modeling of hydrogen sorption on graphene and C2N monolayers using the SIESTA and VASP packages demonstrates the need for optimizing the pseudo-atomic orbital basis set and calculating the counterpoise ...
Density functional theory and ab initio molecular dynamics investigation of hydronium interactions with graphene

Mohammadi, S. S.; Brennan, M.; Oberoi, A.; Vagh, H.; Spencer, M.; Kumar, T. J. D.; Andrews, J. (2021-10-15)

This study aims at generating fundamental knowledge of the interaction of hydrated protons (hydronium) with layered graphene materials. The adsorption mechanism is determined utilising Density Functional Theory (DFT) and ...
Density functional theory study of Li-Functionalized nanoporous R‑Graphyne−Metal−Organic frameworks for reversible hydrogen storage

Sathe, R. Y.; Ussama, M.; Bae, H.; Lee, H.; Kumar, T. J. D. (2021-07-21)

Hydrogen is the most convenient recourse to shift from fossil fuels to an efficient and sustainable source of energy in automobiles. Achieving a high hydrogen weight percentage while storing hydrogen is the prime challenge ...

Now showing items 1-3 of 3

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