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• W2324705061 abstract "Capture and sequestration of green house gas CO(2) is a major challenge for scientists and identifying right materials for this purpose is a task of outstanding importance. Through reliable computational studies, we have demonstrated that the clathrate cages (5(12), 4(3)5(6)6(3), 5(12)6(2), 5(12)6(4), and 5(12)6(8)) have a great potential to store CO(2). All the considered clathrates and their CO(2) inclusion complexes are optimized at B3LYP/6-31G(d) level of theory. The impact of DFT-D, M05-2X, and MP2 functionals on interaction energy were tested using various basis sets. Although different functionals and basis sets show variation in absolute IE values, the trend is consistent and does not depend on the level of the calculations. Dispersion was found important for these complexes and DFT-D shows comparable IE values with MP2 functional. The optimum and maximum cage occupancy for all the considered cages were tested on the basis of quantum chemical calculations. The maximum cage occupancy for all five considered cages (5(12), 4(3)5(6)6(3), 5(12)6(2), 5(12)6(4), and 5(12)6(8)) is one, two, two, two, and seven CO(2) molecules, respectively, and the optimum cage occupancy is one, one, one, two, and five CO(2) molecules, respectively. Thus, 5(12)6(8) cages can host up to 7 CO(2) molecules, resulting in about 32 wt %, which makes them highly promising materials." @default.
• W2324705061 created "2016-06-24" @default.
• W2324705061 creator A5021559646 @default.
• W2324705061 creator A5042534009 @default.
• W2324705061 date "2011-06-14" @default.
• W2324705061 modified "2023-10-01" @default.
• W2324705061 title "Viability of Clathrate Hydrates as CO₂ Capturing Agents: A Theoretical Study" @default.
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• W2324705061 doi "https://doi.org/10.1021/jp203599g" @default.
• W2324705061 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21630711" @default.
• W2324705061 hasPublicationYear "2011" @default.
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