Transition-metal deposition on oxide surfaces

• Grant number: 11/20573-0
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: July 01, 2012
• End date: February 28, 2013
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Juarez Lopes Ferreira da Silva
• Grantee: Maurício Jeomar Piotrowski
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Associated research grant: 08/00782-0 - Computational catalysis: hydrogen production from ethanol, AP.JP

Abstract

The development of strategies of energetic self-sufficiency based on sustainable systems is of great importance to build economies more competitive and less exposed to geopolitical turbulences. Among all possible energetic sources, H2 is an attractive source, which can be utilized as a fuel in fuel cells with excellent efficiency and lower emission of the pollutants, i.e., H2 is an environmentally cleaner energy source. The development of stable and low-cost catalysts devices for the production of hydrogen from ethanol (C2H5OH) is one of the main problems to be solved for the economic success of direct-ethanol fuel cells, since the reactions involved are critically dependent on the choice of the catalyst system, commonly composed by transition-metals (TM) particles, supported on metal-oxides systems. In this context, a microscopic understanding of the catalytic process is a key step to understand the physical parameters that determines the success or failure of a particular catalyst. In this postdoc project, we propose to use first-principles technique based on density functional theory (DFT) to obtain an atom-level understanding of the interaction of TM particles and monolayers with oxides surfaces, which can contribute to the designing of direct-ethanol fuel cells. Thus, our main goal is the study of atomic and electronic structure of realistic catalyst, in order to understand the mechanism behind the success and failure of a catalyst. For this propose, we will use DFT, that has been widely used in the study and prediction of physical and chemical properties of solid and molecular systems in different areas of research. Firstly, we will study selected metal-oxide surfaces employing DFT, and calculating the surface properties, e.g., work function, layered density of states, which will help to obtain a better understanding of the oxide surfaces. Second, we will perform the TM monolayer deposition on oxides surfaces, i.e., a complete study of the deposition of transition-metal monolayers on oxide surfaces will be performed. It includes a complete literature revision, and selection of the most important systems to be studied related directly with ethanol-water problems. Finally, TM nanoparticles deposition on oxides surfaces. Where we will employ the state-of-the-art in molecular dynamics simulations to study the deposition process of TM nanoparticles. Thus, we intend to improve the understanding of the development of low-cost and stable catalyst for H2 production from ethanol. Which is one of the main problems to be solved for large scale use of ethanol based fuel cells, as well as for other technological applications. Furthermore, we intend to contribute to the development of this area of research with great technological impact in our country due to the lead of Brazil in ethanol production in the world, we propose a computational study of the deposition process of monolayers and NPs on oxides surfaces. (AU)