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<sup>3</sup> module. The results of this study d...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-10-01
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| Series: | Materials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1996-1944/15/21/7573 |