Theoretical study of interaction and reactivity of hydrazine and derivatives with platinum clusters

• Grant number: 12/50666-2
• Support Opportunities: Regular Research Grants
• Start date: June 01, 2013
• End date: May 31, 2015
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Agreement: CNPq - First Projects Program
• Principal Investigator: Marina Pelegrini
• Grantee: Marina Pelegrini
• Host Institution: Academia de Força Aérea (AFA). Departamento de Ensino da Aeronáutica. Ministério da Defesa (Brasil). Pirassununga , SP, Brazil

Abstract

This project refers to the theoretical study of the interactions between platinum clusters and hydrazine molecules and its derivatives, by using density functional theory (DFT) methods together with the effective core potential for the platinum atoms. Direct hydrazine fuel cells have been tested successfully in experiments, since it is a high density storage hydrogen molecule, the reactions of the dehydrogenation of the hydrazine molecule and others, in contact with platinum clusters, will be analyzed step by step through the properties obtained. The study will be conducted for obtain: characterization of some structures of platinum clusters, such as Pt2, Pt4, Pt6, Pt7, Pt8 and Pt10; the optimized structures of interaction Ptx-N2H4, or Ptx-NyHz; the HOMO-LUMO energies; information about molecular orbitais and the definition of the more stable spin states; the vibrational frequencies; the transition states; the barrier heights of reactions and the intrinsic reaction coordinate calculations. The aim is to obtain energy diagrams of the reactions of H abstraction of hydrazine and other molecules in contact with platinum clusters. There is no evidence of previous theoretical studies about the proposed systems. One of the goals of this work is also compare the results obtained with different DFT methods in order to give a reference on the performance of the methods applied to these systems. The calculations of electronic structure and reactivity should be performed with Gaussian09 e ADF programs, the latter being a new tool to be exploited. Besides the scientific challenge, the project also provides improvements in researcher's practice by using different methodologies and programs and also provides her an improved knowledge about the hardware equipment. (AU)

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)

PELEGRINI, M.; GALEMBECK, SERGIO E.. nderstanding the Fe-CO bond through the electronic structure of Fem+(CO)(6-n)L-n, m=2, 3, n=0-3, L = Cl-, Br-, H2O or NH. Journal of Molecular Modeling, v. 27, n. 5, MAY 2021. (17/04856-8, 08/02677-0, 14/50265-3, 12/50666-2)

PELEGRINI, MARINA; PARREIRA, RENATO L. T.; FERRAO, LUIZ F. A.; CARAMORI, GIOVANNI F.; ORTOLAN, ALEXANDRE O.; DA SILVA, EDER H.; ROBERTO-NETO, ORLANDO; ROCCO, JOSE A. F. F.; MACHADO, FRANCISCO B. C.. Hydrazine decomposition on a small platinum cluster: the role of N2H5 intermediate. THEORETICAL CHEMISTRY ACCOUNTS, v. 135, n. 3, FEB 19 2016. (14/24155-6, 11/07623-8, 12/50666-2)