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Articles 1 - 8 of 8
Full-Text Articles in Physical Sciences and Mathematics
From Dye Sensitized Solar Cells To Organic Field Effect Transistors: A Computational Investigation Into The Structural And Electronic Properties Of Novel Phthalocyanines, Patrick J. Dwyer
Seton Hall University Dissertations and Theses (ETDs)
Phthalocyanines (Pc) have gained intense research attention in many diverse application areas due to their highly tunable electronic and structural properties through modification of the molecular periphery and metal center. Throughout this work a series of novel perfluoro-isopropyl substituted MPc have been investigated through theoretical methods. First, the synthetic mechanisms of these Pcs will be explored to gain insight into the experimentally observed Pc product distribution. By examining the electronic structure and formation energies of the various Pc precursors, we explain the product distribution as well as propose the formation of additional Pcs, which were not currently believed to form. …
Quantum Calculations Of Aldol Condensation In Acidic Zeolites, Angela N. Migues
Quantum Calculations Of Aldol Condensation In Acidic Zeolites, Angela N. Migues
Doctoral Dissertations
We have used Density Functional Theory to model the mixed aldol condensation reaction catalyzed by acidic zeolites. We have studied the convergence of barriers for the keto-enol tautomerization of acetone in cluster models of HZSM-5 and HY ranging in size from 3-37T. A key finding was that activation barriers for keto-enol tautomerization of acetone in both zeolites (~20 kcal/mol) are significantly higher than those for the condensation reaction between the acetone enol and formaldehyde in 11T cluster models of HZSM-5 and HY. Moreover we found that three zeolite clusters of HZSM-5, similarly sized but including different structural features of the …
Origin Of The Unique Activity Of Pt/Tio2 Catalysts For The Water–Gas Shift Reaction, Salai Ammal, Andreas Heyden
Origin Of The Unique Activity Of Pt/Tio2 Catalysts For The Water–Gas Shift Reaction, Salai Ammal, Andreas Heyden
Salai C. Ammal
No abstract provided.
Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Ammal, P. Venuvanalingam
Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Ammal, P. Venuvanalingam
Salai C. Ammal
Ab initio and DFT computations have been carried out on LiF and HF complexes of a set of n-donors viz. trimethylamine, dimethyl ether and dimethyl sulfide with a 6-31++G(d,p) basis set. The effect of correlation has been included with MP2, MP4 and DFT calculations. NBO analyses of the wavefunctions have been performed to examine the intermolecular interaction at the orbital level. Calculations reveal that these donors form strong n→σ* complexes and computed binding energies of the (CH3)2O···HF complex agree very well with the experimental binding energies from IR spectroscopy. LiF forms stronger complexes than HF, …
On The Importance Of Metal–Oxide Interface Sites For The Water–Gas Shift Reaction Over Pt/Ceo2 Catalysts, S. Aranifard, Salai Ammal, Andreas Heyden
On The Importance Of Metal–Oxide Interface Sites For The Water–Gas Shift Reaction Over Pt/Ceo2 Catalysts, S. Aranifard, Salai Ammal, Andreas Heyden
Salai C. Ammal
No abstract provided.
Water–Gas Shift Catalysis At Corner Atoms Of Pt Clusters In Contact With A Tio2 (110) Support Surface, Salai Ammal, Andreas Heyden
Water–Gas Shift Catalysis At Corner Atoms Of Pt Clusters In Contact With A Tio2 (110) Support Surface, Salai Ammal, Andreas Heyden
Salai C. Ammal
No abstract provided.
Nabr Poisoning Of Au/Tio2 Catalysts: Effects On Kinetics, Poisoning Mechanism, And Estimation Of The Number Of Catalytic Active Sites, Bert Chandler, Shane Kendell, Hieu Doan, Rachel Korkosz, Lars Grabow, Christopher Pursell
Nabr Poisoning Of Au/Tio2 Catalysts: Effects On Kinetics, Poisoning Mechanism, And Estimation Of The Number Of Catalytic Active Sites, Bert Chandler, Shane Kendell, Hieu Doan, Rachel Korkosz, Lars Grabow, Christopher Pursell
Bert D Chandler
Sodium bromide was used to intentionally poison a commercial Au/TiO2 catalyst with the goals of understanding the nature of halide poisoning and evaluating the number and nature of the catalytic active sites. A series of eight poisoned catalysts were prepared by impregnating the parent catalyst with methanolic solutions of NaBr. Each catalyst was tested with CO oxidation catalysis under differential reactor conditions; O2 reaction orders and Arrhenius activation energies were determined for each material. All of the kinetic data, including a Michaelis−Menten analysis, indicated that the primary effect of adding NaBr was to reduce the number of catalytically active sites. …
Computational Studies On Bimetallic Catalysis And X-Ray Absorption Spectroscopy, Sayakkarage R. G. Fernando
Computational Studies On Bimetallic Catalysis And X-Ray Absorption Spectroscopy, Sayakkarage R. G. Fernando
LSU Doctoral Dissertations
Computational studies are very important to gain an insight into reaction mechanisms and in interpreting and understanding complicated experimental observations. This report contains a discussion on computational studies performed on bimetallic catalysis and on X-ray absorption spectroscopy of insulators. The viability of a bimetallic rhodium and cobalt catalysts for industrially important hydroformylation and aldehyde-water shift catalysis (AWS) is discussed. Density functional theory (DFT) studies were used for bimetallic catalysis and time-dependent DFT studies were used for excited state dynamics. These studies were performed using Gaussian 09 package and NWChem. Hydroformylation is experimentally performed in acetone and 30% water/acetone systems and …