Structure Sensitivity of Formic Acid Electrooxidation on Transition Metal Surfaces: A First-Principles Study
Abstract
Formic acid presents several advantages for use as a fuel in fuel cells. We present a first-principles based analysis of electrooxidation trends for formic acid on the close-packed facets of eight fcc metals: Au, Ag, Cu, Pt, Pd, Ni, Ir, and Rh, and four hcp metals: Co, Os, Ru, and Re. To explore the structure sensitivity of this reaction on the fcc metals, we also studied the open (100) facet of these eight metals. We find that the open facets of Au, Ag, Cu, Pt, and Pd are more energy-efficient (i.e. require less overpotential) for formic acid electrooxidation when compared to their close-packed facets. The opposite is true for the stronger-binding metals: Ni, Ir, and Rh. Using the free energy of adsorbed CO* and OH* as reactivity descriptors, we cast the thermochemistry of the reaction network into phase diagrams showing regions of rate-determining steps, together with their calculated free energies. This allows the identification of bimetallic alloys, potentially possessing improved electrocatalysis for formic acid electrooxidation, compared to Pt or Pd. We discuss the need for anode catalysts for direct formic acid fuel cells (DFAFCs) to diminish CO* poisoning, by promoting the formation of formate instead of carboxyl intermediate.
- Authors:
-
[1];
[1]
- Univ. of Wisconsin, Madison, WI (United States). Dept. of Chemical and Biological Engineering
- Publication Date:
- Research Org.:
- Univ. of Wisconsin, Madison, WI (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER)
- OSTI Identifier:
- 1494744
- Grant/Contract Number:
- FG02-05ER15731; AC02-06CH11357; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of the Electrochemical Society
- Additional Journal Information:
- Journal Volume: 165; Journal Issue: 15; Journal ID: ISSN 0013-4651
- Publisher:
- The Electrochemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; alloys; electroxidation; formic acid
Citation Formats
Elnabawy, Ahmed O., Herron, Jeffrey A., Scaranto, Jessica, and Mavrikakis, Manos. Structure Sensitivity of Formic Acid Electrooxidation on Transition Metal Surfaces: A First-Principles Study. United States: N. p., 2018.
Web. doi:10.1149/2.0161815jes.
Elnabawy, Ahmed O., Herron, Jeffrey A., Scaranto, Jessica, & Mavrikakis, Manos. Structure Sensitivity of Formic Acid Electrooxidation on Transition Metal Surfaces: A First-Principles Study. United States. https://doi.org/10.1149/2.0161815jes
Elnabawy, Ahmed O., Herron, Jeffrey A., Scaranto, Jessica, and Mavrikakis, Manos. Sat .
"Structure Sensitivity of Formic Acid Electrooxidation on Transition Metal Surfaces: A First-Principles Study". United States. https://doi.org/10.1149/2.0161815jes. https://www.osti.gov/servlets/purl/1494744.
@article{osti_1494744,
title = {Structure Sensitivity of Formic Acid Electrooxidation on Transition Metal Surfaces: A First-Principles Study},
author = {Elnabawy, Ahmed O. and Herron, Jeffrey A. and Scaranto, Jessica and Mavrikakis, Manos},
abstractNote = {Formic acid presents several advantages for use as a fuel in fuel cells. We present a first-principles based analysis of electrooxidation trends for formic acid on the close-packed facets of eight fcc metals: Au, Ag, Cu, Pt, Pd, Ni, Ir, and Rh, and four hcp metals: Co, Os, Ru, and Re. To explore the structure sensitivity of this reaction on the fcc metals, we also studied the open (100) facet of these eight metals. We find that the open facets of Au, Ag, Cu, Pt, and Pd are more energy-efficient (i.e. require less overpotential) for formic acid electrooxidation when compared to their close-packed facets. The opposite is true for the stronger-binding metals: Ni, Ir, and Rh. Using the free energy of adsorbed CO* and OH* as reactivity descriptors, we cast the thermochemistry of the reaction network into phase diagrams showing regions of rate-determining steps, together with their calculated free energies. This allows the identification of bimetallic alloys, potentially possessing improved electrocatalysis for formic acid electrooxidation, compared to Pt or Pd. We discuss the need for anode catalysts for direct formic acid fuel cells (DFAFCs) to diminish CO* poisoning, by promoting the formation of formate instead of carboxyl intermediate.},
doi = {10.1149/2.0161815jes},
journal = {Journal of the Electrochemical Society},
number = 15,
volume = 165,
place = {United States},
year = {Sat Sep 22 00:00:00 EDT 2018},
month = {Sat Sep 22 00:00:00 EDT 2018}
}
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Figures / Tables:
Table 1: Free energies of key intermediates relative to HCOOH(g) at 0.00 V on close-packed and open facets of transition metals. For CO*+OH* and CO*+H2O(g), energies are given at infinite separation of involved species. For COOH*, CO*+OH* and CO*+H2O(g), stoichiometry is balanced with protons and electrons, which are not writtenmore »
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Works referencing / citing this record:
Towards more active and stable PdAgCr electrocatalysts for formic acid electrooxidation: The role of optimization via response surface methodology
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Electrocatalytic Activities towards the Electrochemical Oxidation of Formic Acid and Oxygen Reduction Reactions over Bimetallic, Trimetallic and Core–Shell-Structured Pd-Based Materials
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Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.