Theoretical-computational study of the ethanol molecule breakdown on nickel surface

• Grant number: 17/01429-1
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: March 01, 2017
• End date: February 28, 2018
• Field of knowledge: Engineering - Materials and Metallurgical Engineering
• Principal Investigator: Roberto Gomes de Aguiar Veiga
• Grantee: Lucas Zocchio
• Host Institution: Centro de Engenharia, Modelagem e Ciências Sociais Aplicadas (CECS). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
• Associated research grant: 14/10294-4 - Multiscale computational modeling of the microstructural evolution and plasticity in metallic alloys, AP.JP

Abstract

Solid oxide fuel cells arose as alternatives for clean power generation that are able to convert chemical fuels into electric power. One of the chemical fuel candidates to be used with this kind of power generation device is ethanol, the importance of which for the Brazilian energetic matrix is well-known. In this project, the student work will focus on the study of the process of breaking the ethanol molecule onto the Ni surface, being the anode of the fuel cell made of this material. To do so, the student will be trained to perform ab initio calculations. (AU)