Poster Title

A computational approach to methanol oxidation catalyst design

Co-Author(s)

Ryan A. Hackler, David A. Rider, Robert F. Berger

Research Mentor(s)

Robert Berger

Affiliated Department

Chemistry

Sort Order

07

Start Date

14-5-2015 10:00 AM

End Date

14-5-2015 2:00 PM

Document Type

Event

Abstract

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.

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May 14th, 10:00 AM May 14th, 2:00 PM

A computational approach to methanol oxidation catalyst design

Chemistry

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.