A computational approach to methanol oxidation catalyst design
Research Mentor(s)
Berger, Robert F.
Description
Methanol is an appealing alternative fuel, due to its high energy density and ease of storage and transport. In order for direct methanol fuel cells to become a more viable power source, there is a need for more efficient methanol oxidation catalysts. The prototypical methanol oxidation catalyst is platinum. However, due to its expense and its tendency to promote a reaction pathway that generates carbon monoxide (which proceeds to poison the catalyst) as an intermediate, a variety of alternative catalysts are currently being synthesized and tested. Using computation, we aim to guide this design of methanol oxidation catalysts. We have begun to develop an approach, based on plane-wave density functional theory (DFT), to relate the binding geometries and strengths of atoms and small molecules on catalyst surfaces to the rates of competing methanol oxidation pathways. Guided by recent literature, we have begun by mapping the binding sites and orientations of carbon monoxide and formic acid on the (111) surfaces of platinum and bimetallic alloys such as platinum-gold.
Document Type
Event
Start Date
14-5-2015 10:00 AM
End Date
14-5-2015 2:00 PM
Department
Chemistry
Genre/Form
student projects; posters
Subjects – Topical (LCSH)
Methanol as fuel
Type
Image
Rights
Copying of this document in whole or in part is allowable only for scholarly purposes. It is understood, however, that any copying or publication of this documentation for commercial purposes, or for financial gain, shall not be allowed without the author's written permission.
Language
English
Format
application/pdf
A computational approach to methanol oxidation catalyst design
Methanol is an appealing alternative fuel, due to its high energy density and ease of storage and transport. In order for direct methanol fuel cells to become a more viable power source, there is a need for more efficient methanol oxidation catalysts. The prototypical methanol oxidation catalyst is platinum. However, due to its expense and its tendency to promote a reaction pathway that generates carbon monoxide (which proceeds to poison the catalyst) as an intermediate, a variety of alternative catalysts are currently being synthesized and tested. Using computation, we aim to guide this design of methanol oxidation catalysts. We have begun to develop an approach, based on plane-wave density functional theory (DFT), to relate the binding geometries and strengths of atoms and small molecules on catalyst surfaces to the rates of competing methanol oxidation pathways. Guided by recent literature, we have begun by mapping the binding sites and orientations of carbon monoxide and formic acid on the (111) surfaces of platinum and bimetallic alloys such as platinum-gold.