Efficient hydrogen storage on Al decorated C<sub>24</sub>N<sub>24</sub>: a DFT study
Mehdi D. EsrafiliDepartment of Chemistry, Faculty of Basic Sciences, University of Maragheh, P.O. Box 55136-553, Maragheh, IranParisasadat MousavianDepartment of Chemistry, Faculty of Basic Sciences, University of Maragheh, P.O. Box 55136-553, Maragheh, Iran
2021en
ABI
Аннотация
Hydrogen storage on Al-decorated C 24 N 24 is explored by the dispersion corrected DFT calculations. Each Al site in the Al 6 C 24 N 24 cluster can adsorb up to five H 2 molecules, with an average adsorption energy of −0.30 eV.
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