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Assessing Density Functionals For The Prediction Of Thermochemistry Of Ti-O-Cl Species, Yingbin Ge, Douglas Deprekel, Kui-Ting Lam, Kevin Ngo, Phu Vo
Assessing Density Functionals For The Prediction Of Thermochemistry Of Ti-O-Cl Species, Yingbin Ge, Douglas Deprekel, Kui-Ting Lam, Kevin Ngo, Phu Vo
All Faculty Scholarship for the College of the Sciences
Titanium dioxide (TiO2) nanoparticles are widely used in contaminant remediation, photocatalysis, and solar cell manufacturing. The low-cost production of TiO2 nanoparticles via the combustion of titanium tetrachloride (TiCl4) in oxygen is thus an important industrial process. To accurately model the flame synthesis of TiO2 nanoparticles, reliable thermodynamic data of Ti-O-Cl species are indispensable but often unavailable. We therefore carried out benchmark calculations, using the left-eigenstate completely renormalized singles, doubles, and perturbative triples (CR-CC(2,3), aka CR-CCL) method with the cc-pVTZ basis set, to obtain the equilibrium structures and vibrational frequencies of selected Ti-O-Cl species; we then performed single-point CCSD(T)/aug-cc-pVLZ …