Cations in Octahedral Sites: A Descriptor for Oxygen Electrocatalysis on Transition-Metal Spinels

Chao Wei; Zhenxing Feng; Günther G. Scherer; James Barber; Yang Shao-Horn; Zhichuan J. Xu

doi:10.1002/adma.201606800

Cations in Octahedral Sites: A Descriptor for Oxygen Electrocatalysis on Transition-Metal Spinels

Chao Wei, Zhenxing Feng, Günther G. Scherer, James Barber, Yang Shao-Horn, Zhichuan J. Xu^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

645 Citations (Scopus)

Abstract

Exploring efficient and low-cost electrocatalysts for the oxygen-reduction reaction (ORR) and oxygen-evolution reaction (OER) is critical for developing renewable energy technologies such as fuel cells, metal–air batteries, and water electrolyzers. A rational design of a catalyst can be guided by identifying descriptors that determine its activity. Here, a descriptor study on the ORR/OER of spinel oxides is presented. With a series of MnCo₂O₄, the Mn in octahedral sites is identified as an active site. This finding is then applied to successfully explain the ORR/OER activities of other transition-metal spinels, including Mn_xCo₃₋ _xO₄ (x = 2, 2.5, 3), Li_xMn₂O₄ (x = 0.7, 1), XCo₂O₄ (X = Co, Ni, Zn), and XFe₂O₄ (X = Mn, Co, Ni). A general principle is concluded that the e_g occupancy of the active cation in the octahedral site is the activity descriptor for the ORR/OER of spinels, consolidating the role of electron orbital filling in metal oxide catalysis.

Original language	English
Article number	1606800
Journal	Advanced Materials
Volume	29
Issue number	23
DOIs	https://doi.org/10.1002/adma.201606800
Publication status	Published - Jun 20 2017
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

ASJC Scopus Subject Areas

General Materials Science
Mechanics of Materials
Mechanical Engineering

Keywords

descriptors
electron orbital filling
octahedral coordination
oxygen electrocatalysis
spinel

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1002/adma.201606800

Cite this

@article{7d58fbf781904478ad4f418fd850b164,

title = "Cations in Octahedral Sites: A Descriptor for Oxygen Electrocatalysis on Transition-Metal Spinels",

abstract = "Exploring efficient and low-cost electrocatalysts for the oxygen-reduction reaction (ORR) and oxygen-evolution reaction (OER) is critical for developing renewable energy technologies such as fuel cells, metal–air batteries, and water electrolyzers. A rational design of a catalyst can be guided by identifying descriptors that determine its activity. Here, a descriptor study on the ORR/OER of spinel oxides is presented. With a series of MnCo2O4, the Mn in octahedral sites is identified as an active site. This finding is then applied to successfully explain the ORR/OER activities of other transition-metal spinels, including MnxCo3− xO4 (x = 2, 2.5, 3), LixMn2O4 (x = 0.7, 1), XCo2O4 (X = Co, Ni, Zn), and XFe2O4 (X = Mn, Co, Ni). A general principle is concluded that the eg occupancy of the active cation in the octahedral site is the activity descriptor for the ORR/OER of spinels, consolidating the role of electron orbital filling in metal oxide catalysis.",

keywords = "descriptors, electron orbital filling, octahedral coordination, oxygen electrocatalysis, spinel",

author = "Chao Wei and Zhenxing Feng and Scherer, {G{\"u}nther G.} and James Barber and Yang Shao-Horn and Xu, {Zhichuan J.}",

note = "Publisher Copyright: {\textcopyright} 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim",

year = "2017",

month = jun,

day = "20",

doi = "10.1002/adma.201606800",

language = "English",

volume = "29",

journal = "Advanced Materials",

issn = "0935-9648",

publisher = "Wiley-VCH Verlag",

number = "23",

}

TY - JOUR

T1 - Cations in Octahedral Sites

T2 - A Descriptor for Oxygen Electrocatalysis on Transition-Metal Spinels

AU - Wei, Chao

AU - Feng, Zhenxing

AU - Scherer, Günther G.

AU - Barber, James

AU - Shao-Horn, Yang

AU - Xu, Zhichuan J.

PY - 2017/6/20

Y1 - 2017/6/20

N2 - Exploring efficient and low-cost electrocatalysts for the oxygen-reduction reaction (ORR) and oxygen-evolution reaction (OER) is critical for developing renewable energy technologies such as fuel cells, metal–air batteries, and water electrolyzers. A rational design of a catalyst can be guided by identifying descriptors that determine its activity. Here, a descriptor study on the ORR/OER of spinel oxides is presented. With a series of MnCo2O4, the Mn in octahedral sites is identified as an active site. This finding is then applied to successfully explain the ORR/OER activities of other transition-metal spinels, including MnxCo3− xO4 (x = 2, 2.5, 3), LixMn2O4 (x = 0.7, 1), XCo2O4 (X = Co, Ni, Zn), and XFe2O4 (X = Mn, Co, Ni). A general principle is concluded that the eg occupancy of the active cation in the octahedral site is the activity descriptor for the ORR/OER of spinels, consolidating the role of electron orbital filling in metal oxide catalysis.

AB - Exploring efficient and low-cost electrocatalysts for the oxygen-reduction reaction (ORR) and oxygen-evolution reaction (OER) is critical for developing renewable energy technologies such as fuel cells, metal–air batteries, and water electrolyzers. A rational design of a catalyst can be guided by identifying descriptors that determine its activity. Here, a descriptor study on the ORR/OER of spinel oxides is presented. With a series of MnCo2O4, the Mn in octahedral sites is identified as an active site. This finding is then applied to successfully explain the ORR/OER activities of other transition-metal spinels, including MnxCo3− xO4 (x = 2, 2.5, 3), LixMn2O4 (x = 0.7, 1), XCo2O4 (X = Co, Ni, Zn), and XFe2O4 (X = Mn, Co, Ni). A general principle is concluded that the eg occupancy of the active cation in the octahedral site is the activity descriptor for the ORR/OER of spinels, consolidating the role of electron orbital filling in metal oxide catalysis.

KW - descriptors

KW - electron orbital filling

KW - octahedral coordination

KW - oxygen electrocatalysis

KW - spinel

UR - http://www.scopus.com/inward/record.url?scp=85017472918&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85017472918&partnerID=8YFLogxK

U2 - 10.1002/adma.201606800

DO - 10.1002/adma.201606800

M3 - Article

C2 - 28394440

AN - SCOPUS:85017472918

SN - 0935-9648

VL - 29

JO - Advanced Materials

JF - Advanced Materials

IS - 23

M1 - 1606800

ER -

Cations in Octahedral Sites: A Descriptor for Oxygen Electrocatalysis on Transition-Metal Spinels

Abstract

Bibliographical note

ASJC Scopus Subject Areas

Keywords

UN SDGs

Access to Document

Other files and links

Fingerprint

Cite this