Computational catalysis: hydrogen production from ethanol

• Grant number: 08/00782-0
• Support Opportunities: Research Grants - Young Investigators Grants
• Start date: August 01, 2009
• End date: July 31, 2013
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Juarez Lopes Ferreira da Silva
• Grantee: Juarez Lopes Ferreira da Silva
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Associated scholarship(s): 13/15112-9 - Ab initio study of the effects of ligands on the atomic structure, electronic stability and transition metal nanoclusters, BP.DR; 12/20890-8 - Parallel Tempering Monte Carlo implementation for the study of thermodynamic properties of nanoclusters, BP.MS; 12/13934-9 - Identification of the mechanism for the formation of core-shell transition-metal nanoparicles using density functional theory, BP.MS; + associated scholarships 12/14757-3 - A Density Functional Theory investigation of the Pt@WC core-shell nanoparticles, BP.IC; 11/20573-0 - Transition-metal deposition on oxide surfaces, BP.PD; 11/13283-5 - Computational Catalysis: Hydrogen production from ethanol, BP.IC; 10/12163-3 - Adsorption and reactions of ethanol on flat and stepped transition-metal surfaces, BP.PD; 10/05306-2 - Structural properties of oxides using density functional theory, BP.IC; 09/05857-1 - Computational catalysis: hydrogen production from ethanol, BP.JP - associated scholarships

Abstract

The development of low-cost and long-term stability catalyst compounds for the production of hydrogen from ethanol is one of the main problems to be solved for large scale use of direct ethanol fuel cells. Steam reforming, which is one of the main routes to obtain hydrogen from ethanol, as well as ethanol oxidation, are critically dependent on the choice of the catalyst system. Therefore, 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 project, we propose to use first-principles computational tools to obtain an atom-level understanding of the catalytic process to produce hydrogen from ethanol, which can have a great impact in our ethanol economy. (AU)