| Autor: |
Edet, Henry O., Louis, Hitler, Benjamin, Innocent, Gideon, Mathias, Unimuke, Tomsmith O., Adalikwu, Stephen A., Nwagu, Adanna D., Adeyinka, Adedapo S. |
| Zdroj: |
Chemical Physics Impact; December 2022, Vol. 5 Issue: 1 |
| Abstrakt: |
•Carbon base materials: C12N12, C12P12and C12Si12were investigated using DFT as storage materials for hydrogen molecule.•adsorption is thermodynamically favored with negative values for Gibbs free energy and change in Enthalpy.•The weak interactions obtained for examined adsorptions suggest and excellent hydrogen molecule trapping•The decrease in HOMO-LUMO gap and the plot for DOS confirms the adsorption properties.•C12P12nanocage provides the optimum surface for adsorbing the hydrogen molecule. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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