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Title: Mastering surface reconstruction of metastable spinel oxides for better water oxidation
Authors: Duan, Yan
Sun, Shengnan
Sun, Yuanmiao
Xi, Shibo
Chi, Xiao
Zhang, Qinghua
Ren, Xiao
Wang, Jingxian
Ong, Samuel Jun Hoong
Du, Yonghua
Gu, Lin
Grimaud, Alexis
Xu, Jason Zhichuan
Keywords: Engineering::Materials
Issue Date: 2019
Source: Duan, Y., Sun, S., Sun, Y., Xi, S., Chi, X., Zhang, Q., Ren, X., Wang, J., Ong, S. J. H., Du, Y., Gu, L., Grimaud, A. & Xu, J. Z. (2019). Mastering surface reconstruction of metastable spinel oxides for better water oxidation. Advanced Materials, 31(12), 1807898-.
Project: MOE2017-T2-1-009
Journal: Advanced Materials 
Abstract: Developing highly active electrocatalysts for oxygen evolution reaction (OER) is critical for the effectiveness of water splitting. Low-cost spinel oxides have attracted increasing interest as alternatives to noble metal–based OER catalysts. A rational design of spinel catalysts can be guided by studying the structural/elemental properties that determine the reaction mechanism and activity. Here, using density functional theory (DFT) calculations, it is found that the relative position of O p-band and MOh (Co and Ni in octahedron) d-band center in ZnCo2−xNixO4 (x = 0–2) correlates with its stability as well as the possibility for lattice oxygen to participate in OER. Therefore, it is testified by synthesizing ZnCo2−xNixO4 spinel oxides, investigating their OER performance and surface evolution. Stable ZnCo2−xNixO4 (x = 0–0.4) follows adsorbate evolving mechanism under OER conditions. Lattice oxygen participates in the OER of metastable ZnCo2−xNixO4 (x = 0.6, 0.8) which gives rise to continuously formed oxyhydroxide as surface-active species and consequently enhances activity. ZnCo1.2Ni0.8O4 exhibits performance superior to the benchmarked IrO2. This work illuminates the design of highly active metastable spinel electrocatalysts through the prediction of the reaction mechanism and OER activity by determining the relative positions of the O p-band and the MOh d-band center.
ISSN: 0935-9648
DOI: 10.1002/adma.201807898
Rights: © 2019 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. All rights reserved.
Fulltext Permission: none
Fulltext Availability: No Fulltext
Appears in Collections:MSE Journal Articles

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