Ab initio study of hydrogen adsorption on Zn2(NDC)2(diPyTz) metal-organic framework decorated with alkali and alkaline earth metal cations
| Autor: | Saeid Yeganegi, Vahid Sokhanvaran |
|---|---|
| Rok vydání: | 2014 |
| Předmět: |
Alkaline earth metal
Renewable Energy Sustainability and the Environment Chemistry Atoms in molecules Inorganic chemistry Ab initio Energy Engineering and Power Technology Condensed Matter Physics Alkali metal Fuel Technology Physical chemistry Metal-organic framework Density functional theory Qualitative inorganic analysis CHELPG |
| Zdroj: | International Journal of Hydrogen Energy. 39:14008-14017 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2014.07.012 |
| Popis: | We have studied effect of alkali and alkaline earth metal cations (Li+, Na+, K+, Be2+, Mg2+) decoration on hydrogen adsorption of the organic linker of Zn2(NDC)2(diPyTz) by employing three cluster models: diPyTz:mLi+ (m = 1–4), diPyTz:mLi+:nH2 (m = 0,1,2 and n = 1–5) and diPyTz:1M+:1H2 (M+ = Na+, K+, Be2+, Mg2+) complexes, using density functional theory (DFT) and second-order Moller–Plesset perturbation theory (MP2). The calculated binding energies show that decoration of the organic linker with alkali and alkaline earth metal cations enhanced H2 interaction with diPyTz when compared with the pristine diPyTz. The atomic charges were derived by Mulliken, ChelpG and ESP methods. Finally, the atoms in molecules theory (AIM) were also applied to get more insight into the nature of the interaction of diPyTz and Li+. Results of AIM analysis show that N–Li+ bond in diPyTz organic linker's complex appears as shared electron interaction. |
| Databáze: | OpenAIRE |
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