A Comparative Density Functional Theory Study of Hydrogen Storage in Cellulose and Chitosan Functionalized by Transition Metals (Ti, Mg, and Nb)

The focus of this work is hydrogen storage in pristine cellulose, chitosan, and cellulose. Chitosan doped with magnesium, titanium, and niobium is analyzed using spin unrestricted plane-wave density functional theory implemented in the Dmol(3) module. The results of this study demonstrate that hydro...

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Detalles Bibliográficos
Autores principales: Faye, Omar, Szpunar, Jerzy A., Eduok, Ubong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9655284/
https://www.ncbi.nlm.nih.gov/pubmed/36363163
http://dx.doi.org/10.3390/ma15217573

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9655284/
https://www.ncbi.nlm.nih.gov/pubmed/36363163
http://dx.doi.org/10.3390/ma15217573

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