Role of Dissolution Intermediates in Promoting Oxygen Evolution Reaction at RuO2(110) Surface

Klyukin, Konstantin; Zagalskaya, Alexandra; Alexandrov, Vitaly

doi:10.1021/acs.jpcc.9b03418

Title: Role of Dissolution Intermediates in Promoting Oxygen Evolution Reaction at RuO₂(110) Surface

Journal Article · Fri Jun 07 00:00:00 EDT 2019 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.9b03418· OSTI ID:1577508

^[1]; Zagalskaya, Alexandra ^[2];

^[2]

Univ. of Nebraska, Lincoln, NE (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Univ. of Nebraska, Lincoln, NE (United States)

RuO₂ is one of the most active electrocatalysts toward oxygen evolution reaction (OER), but it suffers from rapid dissolution in electrochemical environments. It is also established experimentally that corrosion of metal oxides can, in fact, promote catalytic activity for OER owing to the formation of a surface hydrous amorphous layer. Furthermore, the mechanistic interplay between corrosion and OER across metal-oxide catalysts and to what degree these two processes are correlated are still debated. Herein, we employ ab initio molecular dynamics-based blue moon ensemble approach in combination with OER thermodynamic analysis to reveal a clear mechanistic coupling between Ru dissolution and OER at the RuO₂(110)/water interface. Specifically, we demonstrate that (i) dynamic transitions between metastable dissolution intermediates greatly affect catalytic activity toward OER, (ii) dissolution and OER processes share common intermediates with OER promoting Ru detachment from the surface, (iii) the lattice oxygen can be involved in the OER, and (iv) the coupling between different OER intermediates formed at the same Ru site of the metastable dissolution state can lower the theoretical overpotential of OER down to 0.2 eV. Collectively, our findings illustrate the critical role of highly reactive metastable dissolution intermediates in facilitating OER and underscore the need for the incorporation of interfacial reaction dynamics to resolve apparent conflicts between theoretically predicted and experimentally measured OER overpotentials.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); American Chemical Society, Petroleum Research Fund

Grant/Contract Number:: AC02-05CH11231; ACS PRF 58410-DNI5

OSTI ID:: 1577508

Journal Information:: Journal of Physical Chemistry. C, Vol. 123, Issue 36; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 54 works

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Title: Role of Dissolution Intermediates in Promoting Oxygen Evolution Reaction at RuO2(110) Surface

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Title: Role of Dissolution Intermediates in Promoting Oxygen Evolution Reaction at RuO₂(110) Surface