Mechanism of oxygen reduction reaction on Pt(111) in alkaline solution: Importance of chemisorbed water on surface

Liu, Shizhong; White, Michael G.; Liu, Ping

doi:10.1021/acs.jpcc.6b05126

Title: Mechanism of oxygen reduction reaction on Pt(111) in alkaline solution: Importance of chemisorbed water on surface

Journal Article · Thu Jun 30 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b05126· OSTI ID:1328388

Liu, Shizhong ^[1]; White, Michael G. ^[2]; Liu, Ping ^[3]

State Univ. of New York (SUNY) at Stony Brook, Stony Brook, NY (United States)
State Univ. of New York (SUNY) at Stony Brook, Stony Brook, NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)

Here, we report a detailed mechanistic study of the oxygen reduction reaction (ORR) on Pt(111) in alkaline solution, combining density functional theory and kinetic Monte Carlo simulations. A complex reaction network including four possible pathways via either 2e^– or 4e^– transfer is established and is able to reproduce the experimental measured polarization curve at both low- and high-potential regions. Our results show that it is essential to account for solvation by water and the dynamic coverage of *OH to describe the reaction kinetics well. In addition, a chemisorbed water (*H₂O)-mediated mechanism including 4e^– transfers is identified, where the reduction steps via *H₂O on the surface are potential-independent and only the final removal of *OH from the surface in the form of OH^–(aq) contributes to the current. For the ORR in alkaline solutions, such a mechanism is more competitive than the associative and dissociative mechanisms typically used to describe the ORR in acid solution. Finally, *OH and **O₂ intermediates are found to be critically important for tuning the ORR activity of Pt in alkaline solution. To enhance the activity, the binding of Pt should be tuned in such a way that *OH binding is weak enough to release more surface sites under working conditions, while **O₂ binding is strong enough to enable the ORR via the 4e^– transfer mechanism.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

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

Grant/Contract Number:: SC00112704

OSTI ID:: 1328388

Report Number(s):: BNL-112715-2016-JA; R&D Project: CO009; KC0301020

Journal Information:: Journal of Physical Chemistry. C, Vol. 120, Issue 28; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 87 works

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Recent Studies on Bifunctional Perovskite Electrocatalysts in Oxygen Evolution, Oxygen Reduction, and Hydrogen Evolution Reactions under Alkaline Electrolyte Ramakrishnan, Prakash; Im, Hyunsik; Baek, Seong‐Ho Israel Journal of Chemistry, Vol. 59, Issue 8 https://doi.org/10.1002/ijch.201900040	journal	May 2019
Surface configuration and wettability of nickel(oxy)hydroxides: a first-principles investigation Eslamibidgoli, Mohammad Javad; Groß, Axel; Eikerling, Michael Physical Chemistry Chemical Physics, Vol. 19, Issue 34 https://doi.org/10.1039/c7cp03396f	journal	January 2017
A review of transition metal‐based bifunctional oxygen electrocatalysts Ibrahim, Kassa B.; Tsai, Meng‐Che; Chala, Soressa A. Journal of the Chinese Chemical Society, Vol. 66, Issue 8 https://doi.org/10.1002/jccs.201900001	journal	April 2019
Boosting oxygen reduction catalysis with abundant copper single atom active sites Li, Feng; Han, Gao-Feng; Noh, Hyuk-Jun Energy & Environmental Science, Vol. 11, Issue 8 https://doi.org/10.1039/c8ee01169a	journal	January 2018
Intermetallic Pd ₃ Pb nanocubes with high selectivity for the 4-electron oxygen reduction reaction pathway Gamler, Jocelyn T. L.; Shin, Kihyun; Ashberry, Hannah M. Nanoscale, Vol. 12, Issue 4 https://doi.org/10.1039/c9nr09759g	journal	January 2020

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