Research Topic 5 Computations Using Density Functional Theory MnO 4 AlO HF / 6-31G* (O 2 )MnO 4 AlO...
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Transcript of Research Topic 5 Computations Using Density Functional Theory MnO 4 AlO HF / 6-31G* (O 2 )MnO 4 AlO...
Research Topic 5
Computations Using Density Functional Theory
MnO4AlO
HF / 6-31G*
(O2)MnO4AlO
HF - 6-311G
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 tothe xy plane
Saddle Point
Diffusion Energy
Activation Energy vs. Distance to O atoms
0.20 0.24 0.28 0.32 0.36 0.400.1
1
10
100
1000
A
ctiv
atio
n E
nerg
y / k
J m
ol-1
Center to Oxygen Distance / nm
Hydrogen
Helium
8-membered
4-membered
5-membered
6-membered
7-memberedGlassesSilica layer
P. Hacarlioglu, D. Lee, G.V. Gibbs and S.T. Oyama, J. Membr. Sci. 2008, 313, 278-283 .
Multicomponent Membranes
boria
4.3 A
alumina
3.5 A
silica
4.1 A
4.0 A
titania
3.9 A
germania
yttria
5.3 A5.2 A
zirconia
Characterization of Catalysts
X-ray Absorption NearEdge Spectroscopy (XANES)
-50 0 50 100 150-0.5
0.0
0.5
1.0
1.5
2.0
Inte
nsi
ty /
A.U
.
Energy / eV
Extended X-ray AbsorptionFine Structure (EXAFS)
-200 0 200 400-0.5
0.0
0.5
1.0
1.5
2.0
Inte
nsi
ty /
A.U
.
Energy / eV
Laser Raman Spectroscopy (LRS)
O
SiO
804
2
1550
O2
819Mo
O
MoMo
984
2000 1500 1000 500Raman Shift / cm-1
Ab Initio Molecular Orbital Calculations (Gaussian)
Theoretical valuesSymmetry
Vibrational frequencies Bond distances
Molecular Dynamics Simulations
• Structure of membranes
• Inorganic-organic hybrids
10% Removed 30% Removed Phenyl substitution
• Permeation studies