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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2022
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| Materias: | |
| 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 |