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Theoretical study of energetic molecules reactions in the presence of transition metal clusters

Grant number: 08/08603-8
Support type:Scholarships in Brazil - Doctorate
Effective date (Start): March 01, 2009
Effective date (End): August 31, 2012
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Francisco Bolivar Correto Machado
Grantee:Luiz Fernando de Araújo Ferrão
Home Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil

Abstract

This research project to be developed in a P.H.D program consists in the study of reaction mechanisms and kinetics of the oxidation of some energetic molecules, methane (CH4), methanol (CH3OH) and hydrazine (N2H4), in the presence of metallic clusters, in a qunatum chemistry point of view. There will be explored the possible steps of elementary reactions involved in the oxidation of these energetic molecules. The metallic cluster will be used to simulate the active site of catalyser and a cluster representing the support. The main objective of this work is to search a lowering in the potential energy barrier of elementary steps in the oxidation in the preence of the cluster relative to the free reaction, e.g, studing the electronic interation between the cluster and the energetic molecules. In order to do this, in a first stage, will be used quantum chemistry methods to realize the electronic and structural characterization of reagents, products, and transition statesin the potential energy surface of the reactions invloved in the decomposition and combustion. In this step, second-order pertubation theory (mp2) and density functional theory (DFT), with aug-cc-pVTZ basis set for the main group elements and hydrogen, and pseudo-potential LANL2DZ basis for the metals. In a second stage, internal reaction coordinates Will be used to connect reagents to products , passing in the supposed transition states. In the final step, the energetic and structural data obtained Will be used to the calculation of the dynamics chemistry properties employing variational transition state theory. Then, it will be studied the electronic interation between the metallic cluster and the energetic molecules witch may be the main responsible in the lowering of the energy barrier in the elementary steps of decomposition and oxidation. (AU)

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