Trends in Oxygen Electrocatalysis of 3 d ‐Layered (Oxy)(Hydro)Oxides

Zhao, Zhenghang; Schlexer Lamoureux, Philomena; Kulkarni, Ambarish; Bajdich, Michal

doi:10.1002/cctc.201900846

Trends in Oxygen Electrocatalysis of 3 d ‐Layered (Oxy)(Hydro)Oxides

Journal Article · Wed Jul 03 00:00:00 EDT 2019 · ChemCatChem

DOI:https://doi.org/10.1002/cctc.201900846· OSTI ID:1530903

^[1]; ^[1]; ^[2]; ^[3]

SUNCAT Center for Interface Sciences and Catalysis SLAC National Accelerator Laboratory 2575 Sand Hill Road, Mail Stop 31 Menlo Park CA 94025 USA, SUNCAT Center for Interface Sciences and Catalysis Chemical Engineering Stanford University 443 Via Ortega Stanford CA 94305 USA
SUNCAT Center for Interface Sciences and Catalysis Chemical Engineering Stanford University 443 Via Ortega Stanford CA 94305 USA, Department of Chemical Engineering University of California, Davis 3100 Bainer Hall Davis CA 95616 USA
SUNCAT Center for Interface Sciences and Catalysis SLAC National Accelerator Laboratory 2575 Sand Hill Road, Mail Stop 31 Menlo Park CA 94025 USA

Abstract

First‐row layered transition metal (oxy)(hydro)oxides (LTMOs) form an important class of earth‐abundant materials. They are well‐known as active alkaline oxygen evolution reaction (OER) catalysts, ^[1,5] and are also often used as metal‐ion battery anodes ^[6] or as metal‐air bifunctional electrodes. ^[7] However, their electrochemical activities, particularly for the oxygen reduction reaction (ORR), across the whole 3d ‐element series remain largely unexplored. In this work, we perform a systematic screening of these catalysts for both OER and ORR using a surface edge‐site model with exposed active sites for metal double hydroxides M(OH) ₂ , oxyhydroxides MOOH and oxides MO ₂ . We establish OER and ORR activities and scaling relations of the whole series across +2, +3 and +4 oxidation states, and successfully reproduce the experimental activities of a few pure layered (oxy)(hydro)oxides. We predict CoOOH/CoO ₂ and NiOOH/NiO ₂ as active and stable OER catalysts. We also predict Fe(OH) ₂ /FeOOH, Mn(OH) ₂ /MnOOH and Co(OH) ₂ as active and stable ORR catalysts. This makes Co‐(oxy)(hydro)oxides only bifunctional catalyst in this series. Using linear regression, our results indicate that trends across the 3d ‐series can be obtained from only a few bulk, surface and atomic type descriptors. Particularly, we identify that the number of outer d ‐electrons at the surface‐active site as the most important descriptor of activity.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1530903

Journal Information:: ChemCatChem, Journal Name: ChemCatChem Journal Issue: 15 Vol. 11; ISSN 1867-3880

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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