Hydrogen adsorption on Ce-ethylene complex using quantum chemical methods
| Autor: | Vijayanand Kalamse, Elby Titus, Rahul Krishna, Priyanka Tavhare, Ajay Chaudhari |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Ethylene
Renewable Energy Sustainability and the Environment Chemistry Analytical chemistry Energy Engineering and Power Technology 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Kinetic energy 01 natural sciences 0104 chemical sciences Gibbs free energy Hydrogen storage symbols.namesake chemistry.chemical_compound Fuel Technology Adsorption Kinetic isotope effect symbols Molecule 0210 nano-technology HOMO/LUMO |
| Zdroj: | International Journal of Hydrogen Energy. 41:11730-11735 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/j.ijhydene.2015.11.172 |
| Popis: | Hydrogen storage capacity of Ce-ethylene complex is studied at MP2/SDD level. We have suggested suitable temperature and pressure range over which H 2 adsorption on this complex is energetically favorable. The kinetic stability of H 2 adsorbed complexes is verified by means of a gap between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). Six H 2 molecules can be adsorbed on Ce-ethylene complex thereby showing the H 2 uptake capacity of 6.71 wt % and satisfying the target set by US Department of Energy for vehicular application. Adsorption of all the six H 2 is in molecular form so we expect faster adsorption and desorption kinetics for this complex. Temperature dependent study of H 2 adsorption energy with Gibbs free energy correction has shown that H 2 adsorption on Ce-ethylene complex is energetically favorable below 190 K. Interaction of Ce:C 2 H 4 with adsorbed H 2 molecules is found to be attractive in nature. The vibrational frequencies for H 2 and D 2 adsorbed complexes viz. Ce:C 2 H 4 (6H 2 ) and Ce:C 2 H 4 (6D 2 ) have been used to calculate the Equilibrium Isotope Effect (EIE) which is found to be 0.67. |
| Databáze: | OpenAIRE |
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