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• Electronic structure methods are being used to study the addition of CS2. OCS and CO2 to Group IV (MO2)n and Group VI (MO3)n (n = 1, 2, 3) nanoclusters, beginning with the MO2 and MO3 monomers according to a "bottom-up" approach.

• Physisorption is a process in which molecules bind through Van der Waals interactions. The enthalpies of these reactions are rather low, and these interactions are usually favored at lower temperatures.

• Chemisorption is adsorption in which chemical bonds are broken and/or formed therefore, an entirely new chemical species is formed.

• CS2 OCS and CO2 absorbed clusters of TiO2 and CrO3 were first optimized with harmonic vibrational frequencies calculated at the wB97X-D/aD level to provide starting structures for more accurate optimizations than the B3L YP/aD level.

• The density functional theory (OFT) calculations in this study provide structures and vibrational frequency thermodynamic corrections for expanding upon by way of single point correlated molecular-orbital theory (MO) calculations, mainly CCSD(T), to study the structures and energies which could arise from Lewis acid-base addition (physisorption) and formation of cosz2- (chemisorption) of CS2 to these clusters will be predicted.

• All LBE Values reported in kcal/mol.

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Higher Education | Scholarship of Teaching and Learning

Predicting the Reactions of CS2 ,OCS, and CO2 with Group IV and Group VI Transition Metal Oxides



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