Presentation Title

Interactions of Ascorbic Acid on Copper for Fuel Cell Applications

Faculty Mentor

Michael Groves

Start Date

23-11-2019 10:45 AM

End Date

23-11-2019 11:30 AM

Location

232

Session

poster 4

Type of Presentation

Poster

Subject Area

physical_mathematical_sciences

Abstract

Ascorbic acid (AA) is an environmentally-friendly and energy-efficient chiral molecule that can be used as an alternative fuel due to its ability to generate electricity through electro-oxidation reactions. Previous work demonstrated that the catalytic activity of palladium-copper alloys was shown to have faster oxidation rates of polyalcohols when the majority of the alloy consisted of copper (Cu).This research computationally explores the intermolecular interactions of AA with Cu. The adsorption potential energy (APE) of each AA stereoisomer adsorbed onto Cu were calculated using density functional theory. L-ascorbic acid had the highest APE of -1.34 eV followed by Isoascorbic acid with an APE of -1.20 eV, D-ascorbic acid with an APE of -1.060 eV, and lastly Erythorbic acid with the lowest APE of -1.056 eV. The AA molecule was separated into its two major pieces to understand its principle modes of adsorption: ethylene glycol (EG) and 3,4-dihydroxyfuran-2(5H)-one (DHF). DHF resulted with an APE of -0.86 eV and EG had an APE of -0.63 eV. The APE of these molecules provide insight on how chirality plays a significant role in fuel cell catalysis which will lead to more efficient catalyst designs for AA fuel cells.

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Nov 23rd, 10:45 AM Nov 23rd, 11:30 AM

Interactions of Ascorbic Acid on Copper for Fuel Cell Applications

232

Ascorbic acid (AA) is an environmentally-friendly and energy-efficient chiral molecule that can be used as an alternative fuel due to its ability to generate electricity through electro-oxidation reactions. Previous work demonstrated that the catalytic activity of palladium-copper alloys was shown to have faster oxidation rates of polyalcohols when the majority of the alloy consisted of copper (Cu).This research computationally explores the intermolecular interactions of AA with Cu. The adsorption potential energy (APE) of each AA stereoisomer adsorbed onto Cu were calculated using density functional theory. L-ascorbic acid had the highest APE of -1.34 eV followed by Isoascorbic acid with an APE of -1.20 eV, D-ascorbic acid with an APE of -1.060 eV, and lastly Erythorbic acid with the lowest APE of -1.056 eV. The AA molecule was separated into its two major pieces to understand its principle modes of adsorption: ethylene glycol (EG) and 3,4-dihydroxyfuran-2(5H)-one (DHF). DHF resulted with an APE of -0.86 eV and EG had an APE of -0.63 eV. The APE of these molecules provide insight on how chirality plays a significant role in fuel cell catalysis which will lead to more efficient catalyst designs for AA fuel cells.