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Theoretical study of clusters of transition metals and their application as catalysts for the decomposition of molecules with energetic potential

Grant number: 13/02972-0
Support Opportunities:Scholarships abroad - Research
Effective date (Start): July 18, 2013
Effective date (End): July 17, 2014
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Francisco Bolivar Correto Machado
Grantee:Francisco Bolivar Correto Machado
Host Investigator: Hans Lischka
Host Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil
Research place: Texas Tech University (TTU), United States  


The research project, to be developed in the PBE program intends to improve the scientific collaboration with Prof. Dr. Hans Lischka, from the Department of Chemistry and Biochemistry, Texas Tech University, USA. The main objective of the research proposal is to study clusters of transition metals and their application as catalysts for the decomposition of molecular systems with energetic potential, such as methane (CH4), methanol (CH3OH), hydrazine (N2H4), and to study the photodecomposition of water (H2O) for the production of hydrogen and oxygen. These studies are part of a larger project in development in our research group, started a few years ago, where we are studying gas phase reactions. More recently, we have also conducted investigations involving reactions in the presence of molecular clusters representing catalysts. Another objective of this project is to use our experience in diatomic systems calculations using the configuration interaction method from a set of references, MRCI, to study molecular systems containing at least one atom of transition metal. Recently, we have used the MRCI method as implemented in MOLPRO computational code, that is codified using the internally contracted version, ic-MRCI. In the COLUMBUS code, the MRCI wave function is not contracted, so one of the goals is to test the effect of the internal contraction in calculations of diatomic systems with at least one transition metal, and comparing the two versions of the MRCI scheme. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
MACHADO, FRANCISCO B. C.; AQUINO, ADELIA J. A.; LISCHKA, HANS. The Diverse Manifold of Electronic States Generated by a Single Carbon Defect in a Graphene Sheet: Multireference Calculations Using a Pyrene Defect Model. ChemPhysChem, v. 15, n. 15, SI, p. 3334-3341, . (13/02972-0)
SPADA, RENE F. K.; FERRAO, LUIZ F. A.; ROCHA, ROBERTA J.; IHA, KOSHUN; ROCCO, JOSE A. F. F.; ROBERTO-NETO, ORLANDO; LISCHKA, HANS; MACHADO, FRANCISCO B. C.. Hydrogen Abstraction from the Hydrazine Molecule by an Oxygen Atom. Journal of Physical Chemistry A, v. 119, n. 9, p. 1628-1635, . (13/02972-0, 11/11303-9)
MACHADO, FRANCISCO B. C.; AQUINO, ADELIA J. A.; LISCHKA, HANS. The electronic states of a double carbon vacancy defect in pyrene: a model study for graphene. Physical Chemistry Chemical Physics, v. 17, n. 19, p. 12778-12785, . (13/02972-0)

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