Computational catalysis: hydrogen production from ethanol

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)