Research Topic 5 Computations Using Density Functional Theory MnO 4 AlO HF / 6-31G* (O 2 )MnO 4 AlO HF G Projects – Intermediates in oxidation of organics – Hydrogen interactions in silica – Adsorbed species on phosphide clusters Model compounds

Membrane Diffusion Energy Calculations Model: Becke3lyp (DFT) Basis set: 6-311G(2d,p) x y z Normal to the xy plane Saddle Point Diffusion Energy

Activation Energy vs. Distance to O atoms Hydrogen Helium 8- membere d 4-membered 5-membered 6-membered 7-membered Glasses Silica layer P. Hacarlioglu, D. Lee, G.V. Gibbs and S.T. Oyama, J. Membr. Sci. 2008, 313,

Multicomponent Membranes boria 4.3 A alumin a 3.5 A silica 4.1 A 4.0 A titania 3.9 A germania E(UB+HF-LYP)= yttria 5.3 A5.2 A zirconi a

Characterization of Catalysts X-ray Absorption Near Edge Spectroscopy (XANES) Extended X-ray Absorption Fine Structure (EXAFS) Laser Raman Spectroscopy (LRS) O SiO O Mo O Raman Shift / cm Ab Initio Molecular Orbital Calculations (Gaussian) Theoretical values Symmetry Vibrational frequencies Bond distances

Molecular Dynamics Simulations Structure of membranes Inorganic-organic hybrids 10% Removed 30% Removed Phenyl substitution Permeation studies