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Full-Text Articles in Physical Sciences and Mathematics
Density Functional Study Of The Structure And Water Adsorption Activity Of An Al$_{30}$O$_{30}$ Star-Shaped Alumina Nanocage, Mehdi Zamani
Density Functional Study Of The Structure And Water Adsorption Activity Of An Al$_{30}$O$_{30}$ Star-Shaped Alumina Nanocage, Mehdi Zamani
Turkish Journal of Chemistry
Molecular and electronic structures of a novel Al$_{30}$O$_{30}$ star-shaped alumina nanocage (SANC) were studied using the recently developed CAM-B3LYP density functional method. Comparison of the stretching vibrational modes of this compound with the corresponding modes related to an Al$_{20}$O$_{30}$ perfect cage and Al$_{50}$O$_{75}$ tubular alumina nanomaterials showed a shift to lower frequencies, while the bending modes moved to higher frequencies. The highest occupied molecular orbital (HOMO) of the SANC had 65% nonbonding character, whereas the lowest unoccupied molecular orbital (LUMO) was 72% antibonding. The HOMO and LUMO of the SANC arose mostly from Al 3s and 2p atomic orbitals. The …
Experimental And Theoretical Investigation Of The Reaction Between Co$_{2}$ And Carbon Dioxide Binding Organic Liquids, Hi̇lal Tankal, Özge Yüksel Orhan, Erdoğan Alper, Telhat Özdoğan, Hakan Kayi
Experimental And Theoretical Investigation Of The Reaction Between Co$_{2}$ And Carbon Dioxide Binding Organic Liquids, Hi̇lal Tankal, Özge Yüksel Orhan, Erdoğan Alper, Telhat Özdoğan, Hakan Kayi
Turkish Journal of Chemistry
The reaction kinetics of CO$_{2}$ absorption into new carbon dioxide binding organic liquids (CO$_{2}$BOLs) was comprehensively studied to evaluate their potential for CO$_{2}$ removal. A stopped-flow apparatus with conductivity detection was used to determine the CO$_{2}$ absorption kinetics of novel CO$_{2}$BOLs composed of DBN (1,5-diazabicyclo[4.3.0]non-5-ene)/1-propanol and TBD (1,5,7-triazabicyclo[4.4.0]dec-5-ene)/1-butanol. A modified termolecular reaction mechanism for the reaction of CO$_{2}$ with CO$_{2}$BOLs was used to calculate the observed pseudo-first-order rate constant k$_{0}$ (s$^{-1})$ and second-order reaction rate constant k$_{2}$ (m$^{3}$/kmol.s). Experiments were performed by varying organic base (DBN or TBD) weight percentage in alcohol medium for a temperature range of 288-308 K. …