Molecular-Level Insights into Oxygen Reduction Catalysis by Graphite-Conjugated Active Sites

Ricke, Nathan D.; Murray, Alexander T.; Shepherd, James J.; Welborn, Matthew G.; Fukushima, Tomohiro; Van Voorhis, Troy; Surendranath, Yogesh

doi:10.1021/acscatal.7b03086

Title: Molecular-Level Insights into Oxygen Reduction Catalysis by Graphite-Conjugated Active Sites

Journal Article · 18 September 2017 · ACS Catalysis

DOI: https://doi.org/10.1021/acscatal.7b03086 · OSTI ID:1557810

Ricke, Nathan D. ^[1];

^[1]; Shepherd, James J. ^[1]; Welborn, Matthew G. ^[1]; Fukushima, Tomohiro ^[1]; Van Voorhis, Troy ^[1];

^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

With a combination of experimental and computational investigations, we design a consistent mechanistic model for the oxygen reduction reaction (ORR) at molecularly well-defined graphite-conjugated catalyst (GCC) active sites featuring aryl-pyridinium moieties (N+-GCC). ORR catalysis at glassy carbon surfaces modified with N+-GCC fragments displays near-first-order dependence in O₂ partial pressure and near-zero-order dependence on electrolyte pH. Tafel analysis suggests an equilibrium one-electron transfer process followed by a rate-limiting chemical step at modest overpotentials that transitions to a rate-limiting electron transfer sequence at higher overpotentials. Finite-cluster computational modeling of the N+-GCC active site reveals preferential O₂ adsorption at electrophilic carbons alpha to the pyridinium moiety. Together, the experimental and computational data indicate that ORR proceeds via a proton-decoupled O₂ activation sequence involving either concerted or stepwise electron transfer and adsorption of O₂, which is then followed by a series of electron/proton transfer steps to generate water and turn over the catalytic cycle. The introduced mechanistic model serves as a roadmap for the bottom-up synthesis of highly active N-doped carbon ORR catalysts.

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Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

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

Grant/Contract Number:: SC0014176

OSTI ID:: 1557810

Journal Information:: ACS Catalysis, Vol. 7, Issue 11; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 31 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
N-doped carbon
oxygen reduction
electrocatalysis
mechanistic studies
density functional theory

Title: Molecular-Level Insights into Oxygen Reduction Catalysis by Graphite-Conjugated Active Sites

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