ArticleJournal of molecular modeling2024
Density functional study of physisorption of H
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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3 authors.
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Abstract
contextHydrogen storage in porous nanostructured compounds have recently attracted a lot of attention due to the fact that the underlying adsorption mechanism and thermodynamics provide suitable platform for room temperature adsorption and desorption of H
methodsGeometry optimization and other electronic structure calculations was performed by Gaussian 09 software using density functional theory (DFT) with the B3LYP-D3 and M06-2X functionals and the basis set 6-311 + G(d,p). The dispersion-corrected and hybrid meta-exchange correlation functionals were employed because of their accuracy in describing non-covalent interactions, rendering them appropriate for investigating hydrogen adsorption on surfaces.
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