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

Grant number: 17/01429-1
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): March 01, 2017
Effective date (End): February 28, 2018
Field of knowledge:Engineering - Materials and Metallurgical Engineering
Principal Investigator:Roberto Gomes de Aguiar Veiga
Grantee:Lucas Zocchio
Home 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)