Parreira, Renato L. T.
Ferrao, Luiz F. A.
Caramori, Giovanni F.
Ortolan, Alexandre O.
da Silva, Eder H.
Rocco, Jose A. F. F.
Machado, Francisco B. C.
Total Authors: 9
 Acad Forca Aerea, Div Ensino, BR-13643000 Pirassununga, SP - Brazil
 Inst Tecnol Aeronaut, Dept Quim, Sao Jose Dos Campos, BR-12228900 Sao Paulo - Brazil
 Univ Fed Santa Catarina, Dept Quim, Campus Univ Trindade, CP 476, BR-88040900 Florianopolis, SC - Brazil
 Inst Estudos Avancados, Div Aerotermodinam & Hiperson, Sao Jose Campos, BR-12228840 Sao Paulo - Brazil
Total Affiliations: 5
THEORETICAL CHEMISTRY ACCOUNTS;
FEB 19 2016.
Web of Science Citations:
This work presents a comprehensive DFT study on the interaction between hydrazine derivatives with a platinum catalyst surface, which is represented by a tetrahedral Pt-4 cluster model. Three separate reaction pathways were investigated; two of which are related to possible pathways of NH3 formation. The first pathway describes the intramolecular transfer of one hydrogen atom in the hydrazine molecule forming the NHNH3 intermediate, then dissociating into NH and NH3. The second describes the addition of one external hydrogen atom to hydrazine forming N2H5, followed by its dissociation to NH2 and NH3. The third reaction pathway involves the formation of N2H3 by means of hydrogen abstraction by an external hydrogen. The reactions were studied in both the absence and the presence of a Pt-4 cluster. We find that the assistance of the Pt-4 cluster lacks a systematic effect on the reactions barrier heights. It is also shown that the ammonia formation can possibly proceed through the formation of the N2H5 intermediate, leading to more exothermic intermediate steps in the presence of the Pt-4 cluster. (AU)