Closoborate-transition metal complexes for hydrogen storage
| Autor: | Vijayanand Kalamse, Amol Deshmukh, Ravinder Konda, Ajay Chaudhari |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
Hydrogen
General Chemical Engineering Inorganic chemistry Binding energy chemistry.chemical_element General Chemistry Gibbs free energy Metal Crystallography Hydrogen storage symbols.namesake chemistry Transition metal visual_art symbols visual_art.visual_art_medium Molecule Density functional theory |
| Zdroj: | RSC Advances. 5:99207-99216 |
| ISSN: | 2046-2069 |
| Popis: | We report hydrogen uptake capacity of early transition metal (TM) atom (Sc, Ti and V) decorated closoborate (B6H6) using density functional theory and second order Moller–Plesset method. Maximum of four hydrogen molecules can be adsorbed on B6H6Sc, B6H6Ti and B6H6V complex with their gravimetric hydrogen uptake of 6.51, 6.36, 6.21 wt% respectively. We have used M06, B3LYP and MP2 methods with 6-311++G** basis set for the study. The Gibbs free energy corrected adsorption energies show that adsorption of four H2 molecules on B6H6Ti and B6H6V is energetically favorable whereas it is unfavorable on B6H6Sc at 298.15 K at M06/6-311++G** and B3LYP/6-311++G** level. Many-body analysis approach has been used here to study the nature of interaction between adsorbed H2 molecules and the substrate and that between hydrogen molecules in a complex. The binding energy of B6H6Sc(4H2), B6H6Ti(4H2) and B6H6V(4H2) complex is found to be 39.44, 58.43 and 51.03 kcal mol−1 respectively using M06/6-311++G** level of theory. Interaction between inorganic material-metal complexes with adsorbed H2 molecules is found to be attractive for all the three complexes. The charge transfer between Ti and adsorbed H2 molecules is more than that for Sc and V. The HOMO–LUMO gap shows that all the three H2 adsorbed complexes are kinetically stable. The dimers of TM-closoborate complexes in head-to-tail type configuration and multi-transition metal atom decorated closoborate complexes have also been studied. In both the cases number of H2 molecules adsorbed per TM atom is not affected neither by dimerization nor multi-transition metal atom decoration. |
| Databáze: | OpenAIRE |
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