We also found that optimized (stable) Pt clusters were bigger in size than that of the initial clusters, or clusters with bulk geometry. The effect of cluster size on total energy of molecule was shown to be a linear function independent of cluster type, as expected. This fact indicates that direct influence of the size of Pt cluster on the reaction rate is possible, and the understanding of how cluster size would affect binding energy is important.
HOMO AND LUMO ORGANIC CHEMISTRY SERIES
The results show that the stability of both the pure clusters and the clusters with adsorbed OH molecule increases with an increase of cluster size. ABSTRACT: Dierent from traditional DA sensitizers (the traditional design concept of the organic dyes is the donor-linkeracceptor structure), a series of organic dyes with pyridinium as acceptor have been synthesized in order to approach the optimal energy level composition in the TiO2dye iodide/triiodide system in the. The same set of calculations was performed for selected clusters with OH adsorbate on the Pt(111) surface. Three different shapes were presented, and the effect of cluster size on binding energy, total energy, and HOMO-LUMO energy gap was investigated. Although overall mechanisms of electrochemical reactions of nitrones and nitro compounds are quite complex 19,20, the first electron transfer in these families, both in oxidation and reduction, affects the corresponding frontier orbitals (FMO), HOMO and LUMO.
HOMO AND LUMO ORGANIC CHEMISTRY PLUS
Ten different platinum clusters of up to 28 atoms were studied using spin-unrestricted density functional theory (DFT) with a double numerical plus polarization basis set. But if you dont (Id say >95 of the typical UV-Vis spectra of organic dyes in solution), you can approach this by the onset of absorption from the red side of your band. According to the frontier orbital theory, the chemistry of conjugated systems is largely determined by the HOMO and LUMO orbitals in the reactant. In this paper, various energies and geometries of pure platinum nanoparticles and those of platinum nanoparticles with adsorbed OH were investigated. ASME 2008 3rd Energy Nanotechnology International Conference collocated with the Heat Transfer, Fluids Engineering, and Energy Sustainability ConferencesASME 2008 3rd Energy Nanotechnology International Conference Jacksonville, Florida, USA, August 10–14, 2008Conference Sponsors: Nanotechnology Institute ISBN: 0-7918-4323-9 | eISBN: 0-7918-3832-3 Copyright © 2008 by ASME. This strategy and insight provided by molecular orbital theory and kinetics-controlled process offer a feasible pathway of molecular-level design for constructing high-performance Zn-organic batteries.An abstract from Conference on: A Computational Study of Catalytic Platinum Nanoparticles With and Without OH Chemisorption During Reactions, by: Mikhail Sekachev, Cheng-Xian Lin, Zhiyu Hu and Don Dareing. Besides, the charge storage mechanism was systematically investigated through experiments and density functional theory calculation, showing that C N moieties are the active site for the storage of H +/Zn 2+. With such a decoration, HATN-3CN exhibits an outstanding rate capacity with retention of 60.7% of the initial capacity at 400 times the initial current density and long cycle life of over 5800 cycles. Herein, strong electron-withdrawing and conjugating groups (-CN) were introduced to lower the highest occupied molecular orbital (HOMO)/lowest unoccupied molecular orbital (LUMO) energy on an aromatic Schiff base (Hexaazatrinnphthalene, denoted as HATN). To achieve high-performance Zn-organic batteries, intentional organic molecular design and a deep understanding of the mechanism of Zn-organic batteries are highly essential. 4, 5, and 6 are antibonding molecular orbitals and are unoccupied in the ground state with 4 being the Lowest Unoccupied Molecular Orbital (LUMO). Despite the development of quinone as the potential cathode material for Zn-organic batteries, there are undesired behaviors for the rate and cycling performances. 1, 2 and 3 are bonding molecular orbitals and are occupied in the ground state with 3 being the Highest Occupied Molecular Orbital (HOMO).
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