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Research Topic 5. Computations Using Density Functional Theory. (O 2 )MnO 4 AlO. MnO 4 AlO. Model compounds. HF / 6-31G*. HF - 6-311G. Projects. – Intermediates in oxidation of organics – Hydrogen interactions in silica – Adsorbed species on phosphide clusters. Diffusion Energy.
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Research Topic 5 Computations Using Density Functional Theory (O2)MnO4AlO MnO4AlO Model compounds HF / 6-31G* HF - 6-311G Projects – Intermediates in oxidation of organics– Hydrogen interactions in silica– Adsorbed species on phosphide clusters
Diffusion Energy Saddle Point Membrane Diffusion Energy Calculations Model: Becke3lyp (DFT) Basis set: 6-311G(2d,p) x z y Normal to the xy plane
Glasses Silica layer Activation Energy vs. Distance to O atoms 4-membered 5-membered 6-membered 7-membered 8-membered Helium Hydrogen P. Hacarlioglu, D. Lee, G.V. Gibbs and S.T. Oyama, J. Membr. Sci. 2008,313, 278-283 .
Multicomponent Membranes 4.1 A 3.9 A 3.5 A silica germania alumina 4.3 A 4.0 A boria titania 5.2 A 5.3 A yttria zirconia E(UB+HF-LYP)=-516.292128356
Extended X-ray AbsorptionFine Structure (EXAFS) Laser Raman Spectroscopy (LRS) 984 O 819 Mo 1550 804 O O SiO Mo Mo 2 2 2000 1500 1000 500 -1 Raman Shift / cm X-ray Absorption NearEdge Spectroscopy (XANES) Ab Initio Molecular Orbital Calculations (Gaussian) Characterization of Catalysts Vibrational frequencies Bond distances Theoretical values Symmetry
Molecular Dynamics Simulations • Structure of membranes • Inorganic-organic hybrids • Permeation studies 10% Removed 30% Removed Phenyl substitution
