Adsorption and reactions of ethanol on flat and stepped transition-metal surfaces

• Grant number: 10/12163-3
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: March 01, 2011
• End date: February 28, 2014
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Juarez Lopes Ferreira da Silva
• Grantee: Polina Tereshchuk
• 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 stable and low-cost catalysts for hydrogen (H_2) production from ethanol is one of the main problems to be solved for large scale use of direct-ethanol fuel cells, which is energeticaly more efficient than combustion motors. Using a simple picture, a basic catalysts, e.g., transition-metals (TMs) supported on oxides, act by rearranging the electrons of the adsorbate molecules, which contributes to weak the binding energy and lower the activation energy barriers at the reactions. Therefore, it is clear that an atom-level understanding of the interaction mechanism of molecular species on TM surfaces (adsorption and reactions) is a basic requirement to improve current catalysts devices, as well as to design new catalysts. In this postdoc project, we will employ first-principles density functional theory calculations to obtain a better understanding of the interaction of ethanol with flat and stepped TM surfaces, which can provide an important contribution to obtain better catalysts for H_2 production from ethanol.