Role of Lattice Oxygen Participation in Understanding Trends in the Oxygen Evolution Reaction on Perovskites

Yoo, Jong Suk; Rong, Xi; Liu, Yusu; Kolpak, Alexie M.

doi:10.1021/acscatal.8b00612

Title: Role of Lattice Oxygen Participation in Understanding Trends in the Oxygen Evolution Reaction on Perovskites

Journal Article · 17 April 2018 · ACS Catalysis

DOI: https://doi.org/10.1021/acscatal.8b00612 · OSTI ID:1543700

^[1]; Rong, Xi ^[1]; Liu, Yusu ^[2]; Kolpak, Alexie M. ^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering

Here, this study demonstrates the importance of considering lattice oxygen participation in understanding trends in the oxygen evolution reaction (OER) on ABO₃ (A = lanthanum or strontium, B = transition metal) perovskites. Using density functional theory, we show that the lattice oxygen mechanism (LOM) can lead to higher OER activity than the conventional adsorbate evolving mechanism (AEM) by minimizing the thermodynamically required overpotential. We also show that the OER activity volcano for AEM is universal for all perovskites, whereas that for LOM depends on the identity of the A cation in ABO₃. This explains experimental observations that perovskites such as Pr_0.5Ba_0.5CoO_3-$$δ$$ and SrCoO_3-$$δ$$ show higher OER activities than the conventionally predicted optimum compounds such as LaNiO₃ and SrCoO₃. Furthermore, we show that LOM is preferred to AEM in achieving bifunctional catalysts capable of promoting both OER and ORR. Using our overall activity volcano, we finally suggest several candidate materials that are predicted to be highly active for OER via LOM.

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

Sponsoring Organization:: USDOE

OSTI ID:: 1543700

Journal Information:: ACS Catalysis, Vol. 8, Issue 5; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 286 works

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
chemistry
oxygen evolution
perovskite
lattice oxygen
reaction mechanism
activity volcano
density functional theory