Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/155670
Title: Engineering high-spin state cobalt cations in spinel zinc cobalt oxide for spin channel propagation and active site enhancement in water oxidation
Authors: Sun, Yuanmiao
Ren, Xiao
Sun, Shengnan
Liu, Zheng
Xi, Shibo
Xu, Jason Zhichuan
Keywords: Engineering::Materials
Issue Date: 2021
Source: Sun, Y., Ren, X., Sun, S., Liu, Z., Xi, S. & Xu, J. Z. (2021). Engineering high-spin state cobalt cations in spinel zinc cobalt oxide for spin channel propagation and active site enhancement in water oxidation. Angewandte Chemie International Edition, 60(26), 14536-14544. https://dx.doi.org/10.1002/anie.202102452
Project: MOE2018-T2-2-027 
Journal: Angewandte Chemie International Edition 
Abstract: Spinel zinc cobalt oxide (ZnCo2 O4 ) is not considered as a superior catalyst for the electrochemical oxygen evolution reaction (OER), which is the bottleneck reaction in water-electrolysis. Herein, taking advantage of density functional theory (DFT) calculations, we find that the existence of low-spin (LS) state cobalt cations hinders the OER activity of spinel zinc cobalt oxide, as the t2g 6 eg 0 configuration gives rise to purely localized electronic structure and exhibits poor binding affinity to the key reaction intermediate. Increasing the spin state of cobalt cations in spinel ZnCo2 O4 is found to propagate a spin channel to promote spin-selected charge transport during OER and generate better active sites for intermediates adsorption. The experiments find increasing the calcination temperature a facile approach to engineer high-spin (HS) state cobalt cations in ZnCo2 O4 , while not working for Co3 O4 . The activity of the best spin-state-engineered ZnCo2 O4 outperforms other typical Co-based oxides.
URI: https://hdl.handle.net/10356/155670
ISSN: 1433-7851
DOI: 10.1002/anie.202102452
Schools: School of Materials Science and Engineering 
Interdisciplinary Graduate School (IGS) 
Organisations: Campus for Research Excellence and Technological Enterprise (CREATE)
Research Centres: Nanyang Environment and Water Research Institute 
Energy Research Institute @ NTU (ERI@N) 
Rights: This is the peer reviewed version of the following article: Sun, Y., Ren, X., Sun, S., Liu, Z., Xi, S. & Xu, J. Z. (2021). Engineering high-spin state cobalt cations in spinel zinc cobalt oxide for spin channel propagation and active site enhancement in water oxidation. Angewandte Chemie International Edition, 60(26), 14536-14544, which has been published in final form at https://doi.org/10.1002/anie.202102452. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:ERI@N Journal Articles
IGS Journal Articles
MSE Journal Articles
NEWRI Journal Articles

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