Trends in Formic Acid Electro-Oxidation on Transition Metals Alloyed with Platinum and Palladium

Elnabawy, Ahmed O.; Murray, Ellen A.; Mavrikakis, Manos

doi:10.1021/acs.jpcc.1c10488

Title: Trends in Formic Acid Electro-Oxidation on Transition Metals Alloyed with Platinum and Palladium

Journal Article · Mon Feb 28 00:00:00 EST 2022 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.1c10488· OSTI ID:1876057

^[1]; Murray, Ellen A. ^[2];

^[2]

Univ. of Wisconsin, Madison, WI (United States); Cairo Univ., Giza (Egypt)
Univ. of Wisconsin, Madison, WI (United States)

Direct formic acid fuel cells (DFAFCs) have emerged as a promising power source to meet increased demands for alternative energy sources in the transportation and portable energy storage sectors. Furthermore, these fuel cells utilize formic acid (FA), a nontoxic and carbon-neutral fuel when produced from biomass or via CO₂ reduction. Despite the promise of DFAFCs, the best monometallic catalysts, platinum and palladium, are poisoned by CO through the indirect oxidation pathway and require large overpotentials. By alloying Pt and Pd with other metals, we aim to improve both the activity and selectivity of these catalysts. Here, we present a systematic density functional theory (GGA-PW91) study of FA electro-oxidation (FAO) on the (111) facet of bimetallic Pt (Pt₃M) or Pd (Pd₃M) catalysts (M = Au, Ag, Cu, Pt, Pd, Ir, Rh, Ru, or Re) to evaluate the catalytic performance of these surfaces. For each surface, we calculate free energy diagrams and onset potentials of three key reaction mechanisms: direct oxidation of FA via carboxyl (COOH), direct oxidation of FA via formate (HCOO), and the indirect oxidation of FA that first forms CO en route to full oxidation to CO₂. We then display the trends in the form of phase diagrams that compare the activity of the calculated surfaces against regions of high activity using the free energies of adsorbed CO and OH as descriptors, enabling high-throughput screening and design of improved catalysts, particularly those alloying Pt or Pd with Ir, Ru, or Re.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

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

OSTI ID:: 1876057

Journal Information:: Journal of Physical Chemistry. C, Vol. 126, Issue 9; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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