Structure Sensitivity of Formic Acid Electrooxidation on Transition Metal Surfaces: A First-Principles Study

Elnabawy, Ahmed O.; Herron, Jeffrey A.; Scaranto, Jessica; Mavrikakis, Manos

doi:10.1149/2.0161815jes

Title: Structure Sensitivity of Formic Acid Electrooxidation on Transition Metal Surfaces: A First-Principles Study

Journal Article · Sat Sep 22 00:00:00 EDT 2018 · Journal of the Electrochemical Society

DOI:https://doi.org/10.1149/2.0161815jes· OSTI ID:1494744

^[1]; Herron, Jeffrey A. ^[1]; Scaranto, Jessica ^[1];

^[1]

Univ. of Wisconsin, Madison, WI (United States). Dept. of Chemical and Biological Engineering

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.

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Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: FG02-05ER15731; AC02-06CH11357; AC02-05CH11231

OSTI ID:: 1494744

Journal Information:: Journal of the Electrochemical Society, Vol. 165, Issue 15; ISSN 0013-4651

Publisher:: The Electrochemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 35 works

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Towards more active and stable PdAgCr electrocatalysts for formic acid electrooxidation: The role of optimization via response surface methodology Ulas, Berdan; Caglar, Aykut; Yılmaz, Sakir International Journal of Energy Research, Vol. 43, Issue 15 https://doi.org/10.1002/er.4880	journal	September 2019
Electrocatalytic Activities towards the Electrochemical Oxidation of Formic Acid and Oxygen Reduction Reactions over Bimetallic, Trimetallic and Core–Shell-Structured Pd-Based Materials Gunji, Takao; Matsumoto, Futoshi Inorganics, Vol. 7, Issue 3 https://doi.org/10.3390/inorganics7030036	journal	March 2019
Determination of optimum Pd:Ni ratio for Pd _x Ni _{100‐ x} / CNT s formic acid electrooxidation catalysts synthesized via sodium borohydride reduction method Ulas, Berdan; Caglar, Aykut; Kivrak, Hilal International Journal of Energy Research, Vol. 43, Issue 8 https://doi.org/10.1002/er.4485	journal	March 2019

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
alloys
electroxidation
formic acid