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Importance of Van der Waals Interactions in Hydrogen Adsorption on a Silicon-carbide Nanotube Revisited with vdW-DFT and Quantum Monte Carlo

[Image: see text] Density functional theory (DFT) is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the local/semi-local theory, it remains unclear as to how the consideration of van der Waals (vdW) in...

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Detalles Bibliográficos
Autores principales:	Prayogo, Genki I., Shin, Hyeondeok, Benali, Anouar, Maezono, Ryo, Hongo, Kenta
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8482461/ https://www.ncbi.nlm.nih.gov/pubmed/34604645 http://dx.doi.org/10.1021/acsomega.1c03318

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