Estudo do efeito da composição e da nanoestrutura de nanopartículas de 'PT''NI' suportadas em carbono na eletrocatálise da reação de redução do oxigênio

Pós-graduação em Química - IQ

Electrical properties of multidoped ceria

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Some properties of intermetallic compounds of Sn with noble metals relevant for hydrogen electrocatalysis

Using density functional theory and a model developed in our own group, we have investigated the suitability of three intermetallic compounds - AuSn, PdSn, and PtSn - as electrode materials for hydrogen oxidation in fuel cells, focusing on their CO tolerance and their catalytic properties. All three metals were found to have lower susceptibility to be poisoned by CO compared to platinum, but only PtSn promises to be a good catalyst for hydrogen oxidation. (C) 2013 Elsevier Ltd. All rights reserved.

Sugar markers in aerosol particles from an agro-industrial region in Brazil

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Fabricação de filmes ultrafinos automontados para aplicações em células a combustível

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Stability, characterization and functionality of proton conducting NiO-BaCe0.85-xNbxY0.15O3-delta cermet anodes for IT-SOFC application

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Aplicações de um potencial reativo no estudo da interação entre moléculas e superfícies bidimensionais

In materials science, the search for technological improvements have become one of the main subject of study of researchers. This is especially true in the case of materials with reduced sizes, in the nanometer scale. Important phenomena to be studied in these cases are the desorption and adsorption on two-dimensional materials, such as graphene. These phenomena are of great importance in the study of interactions between organic films, synthesis or catalysis of reactions on surfaces and even in the creation of nanoscale devices [1, 2, 3, 4]. Between the most important topics related to these phenomena are the storage of gases in low-dimensional systems and the study of nanostructured fuel cells or batteries. In this context we used two different parametrizations for the reactive force field ReaxFF to study the potential barriers and reaction barriers of our system. First we made a study about the Reaction Barriers and Energy Barriers for bonds between graphene and the following atoms: sulfur, fluorine, hydrogen, nitrogen and oxygen. It is important to have this information in order to make it possible to understand how these atoms react with the graphene sheet. Subsequently, we calculate reaction barriers for mixed structures where fluorine is a fixed element bonded to graphene and other element is simultaneously bonded to graphene. This other element (N, O, H or S) is varied in its possible relative positions (ortho, meta and para in relation to fluorine in either: the same side and in the opposite side of the graphene membrane)

Aplicação de métodos computacionais no estudo das fases intermetálicas ordenadas pt-sn

Fuel cells are a very promising solution to the problems of power generation and emission of pollutant to the environment, excellent to be used in stationary application and mobile application too. The high cost of production of these devices, mainly due to the use of noble metals as anode, is a major obstacle to massive production and deployment of this technology, however the use of intermetallic phases of platinum combined with other metals less noble has been evaluated as electrodes in order to minimize production costs and still being able to significantly improve the catalytic performance of the anode. The study of intermetallic phases, exclusively done by experimental techniques is not complete and demand that other methods need to be applied to a deeper understanding of the behavior geometric properties and the electronic structure of the material, to this end the use of computer simulation methods, which have proved appropriate for a broader understanding of the geometric and electronic properties of the materials involved, so far not so well understood.. The use of computational methods provides answers to explain the behavior of the materials and allows assessing whether the intermetallic may be a good electrode. In this research project was used the Quantum-ESPRESSO package, based on the DFT theory, which provides the self-consistent field calculations with great precision, calculations of the periodic systems interatomic force, and other post-processing calculations that points to a knowledge of the geometric and electronic properties of materials, which may be related to other properties of them, even the electrocatalytic. The electronic structure is determined from the optimized geometric structure of materials by analyzing the density of states (DOS) projected onto atomic orbital, which determines the influence of the electrocatalytic properties of the material... (Complete abstract click electronic access below)

Estudo da reação de oxidação de metanol sobre fases intermetálicas ordenadas de AuIn, AuSn e AuSb2 em meio alcalino

The present work assessment materials can be used as fuel cells electrocatalysts. The alkaline fuel cell though was less studied, has some advantages compared to the acid configuration. The materials assesment were Au polycrystalline and intermetallics ordered phases of AuIn, AuSn and AuSb2. Your electrocatalytic properties were studied across cyclic voltametry and chronoamperometry techniques in Sodium Hydroxide 0,15M and Metanol 0,15M solution. The results obtained show a more efficiency to intermetallic AuIn as electrocatalyst for the oxidation reaction of methanol in alkaline medium, it showed high levels of current density and on set potential less positive compared to Au polycrystalline. The intermetallic AuSn showed activity just higher concentrations of methanol. Except AuSb2, who represented himself unstable in alkaline media, the intermetallics AuIn and AuSn present a promising future as anode materials for the oxidation in alkaline medium

Caracterização molecular, citogenética e fenotípica de acessos do Complexo Saccharum para fins de introgressão genética

Pós-graduação em Agronomia (Genética e Melhoramento de Plantas) - FCAV

Análise técnica, econômica e ecológica do uso de biogás em célula a combustível de óxido sólido (SOFC)

Pós-graduação em Engenharia Mecânica - FEG

Simulação da nanoestruturação de nanofolhas de óxido de grafeno reduzido através de dinâmica molecular

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Electrodeposition of PVA-protected PtCo electrocatalysts for the oxygen reduction reaction in H2SO4

In this paper we report the electrosynthesis of PVA-protected PtCo films (PVA = poly(vinylalcohol)) and their activities towards the oxygen reduction reaction (ORR). PtCo electrodeposits were potentiostatically obtained in the presence and absence of PVA at distinct potentials. The film morphology and composition were characterized by scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDX), which revealed that the use of PVA in the electrodeposition of PtCo films was decisive to achieve better film composition control. Cyclic voltammetry for PVA-protected PtCo films showed that the electrochemical surface area is dependent on the electrodeposition potentials and suggested different adsorption strengths of oxygen-containing species. Films produced in the presence of PVA presented the following activity order towards ORR as a function of the electrodeposition potential (vs. Ag/AgCl): -0.9 V> -0.8 V> -1.0 V> -0.7 V. In contrast, PtCo films electrodeposited in the absence of PVA displayed very similar activities regardless of the electrodeposition potential. The simplicity of the electrodeposition method combined with its effectiveness enabled the production of "model electrodes" for investigating the fundamental aspects of the reactions taking place in the fuel cell cathodes. (C) 2011 Elsevier B.V. All rights reserved.

Open circuit interaction of borohydride with oxidized platinum surfaces

An interesting method to investigate the effect of fuel crossover in low temperature fuel cells consists of studying the open circuit interaction between the reducing fuel and an oxide-covered catalyst. Herein we report the experimental study of the open circuit interaction between borohydride and oxidized platinum surfaces in alkaline media. When compared to the case of hydrogen and other small organic molecules, two remarkable new features were observed. Firstly, the interaction with borohydride resulted in a very-fast reduction process with transient times about two to three orders of magnitude smaller. The second peculiarity was that the decrease of the open circuit potential was found to occur in two-stages and this, previously unseen, feature was correlated with the two-hump profile found in the backward sweep in the cyclic voltammogram The consequences of our findings are discussed in connection with fundamental and applied aspects. (C) 2011 Elsevier B.V All rights reserved.

Oxygen reduction reaction catalyzed by epsilon-MnO2: Influence of the crystalline structure on the reaction mechanism

The oxygen reduction reaction (ORR) was studied in KOH electrolyte on carbon supported epsilon-manganese dioxide (epsilon-MnO2/C). The epsilon-MnO2/C catalyst was prepared via thermal decomposition of manganese nitrate and carbon powder (Vulcan XC-72) mixtures. X-ray powder diffraction (XRD) measurements were performed in order to determine the crystalline structure of the resulting composite, while energy dispersive X-ray analysis (EDX) was used to evaluate the chemical composition of the synthesized material. The electrochemical studies were conducted using cyclic voltammetry (CV) and quasi-steady state polarization measurements carried out with an ultra thin layer rotating ring/disk electrode (RRDE) configuration. The electrocatalytic results obtained for 20% (w/w) Pt/C (E-TEK Inc., USA) and alpha-MnO2/C for the ORR, considered as one of the most active manganese oxide based catalyst for the ORR in alkaline media, were included for comparison. The RRDE results revealed that the ORR on the MnO2 catalysts proceeds preferentially through the complete 4e(-) reduction pathway via a 2 plus 2e(-) reduction process involving hydrogen peroxide as an intermediate. A benchmark close to the performance of 20% (w/w) Pt/C (E-TEK Inc., USA) was observed for the epsilon-MnO2/C material in the kinetic control region, superior to the performance of alpha-MnO2/C, but a higher amount of HO2- was obtained when epsilon-MnO2/C was used as catalyst. The higher production of hydrogen peroxide on epsilon-MnO2/C was related to the presence of structural defects, typical of this oxide, while the better catalytic performance in the kinetic control region compared to alpha-MnO2/C was related with the higher electrochemical activity for the proton insertion kinetics, which is a structure sensitive process. (C) 2012 Elsevier Ltd. All rights reserved.