Developing Metal Alloy Catalysts for Fuel Cell Electro-Oxidation of Ethanol from First Principles
EMSL Project ID
48816
Abstract
The proposed work will advance the development of ethanol oxidation catalysts for use in direct ethanol fuel cells. Fuel cells convert chemical energy stored in fuels directly to electrical energy, and thus are more efficient than traditional conversion methods, such as combustion. Furthermore, ethanol is easy to store and transport, and can be carbon-neutral when produced from biomass. Cheap, efficient catalysts to oxidize ethanol to CO2 limit commercial development. The current work will utilize molecular modeling simulations (density functional theory) to identify the reaction mechanism under actual catalyst conditions (e.g. aqueous environment and electrical fields). This information will then be used to model several alloy combinations to assess such alloys for catalyst activity and stability. The outcome of this work is to identify the atomic-scale details of the ethanol oxidation process using high-performance computational tools, and eventually identify catalysts that may be commercialized in working fuel cells. The work will involve hundreds to thousands of potential calculations of catalyst surfaces, which will be enabled by EMSL computing resources. Large-scale computations are needed to span the large material and chemical space of catalyst development, which may be difficult only through experimental methods. Such modern computational resources at EMSL are invaluable for advancing catalytic science and identifying potential energy sources through new catalysts.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2015-10-01
End Date
2016-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members