Trends in Oxygen Electrocatalysis of 3 d ‐Layered (Oxy)(Hydro)Oxides
Abstract
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, wemore »
- Authors:
-
[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
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1530903
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- ChemCatChem
- Additional Journal Information:
- Journal Name: ChemCatChem Journal Volume: 11 Journal Issue: 15; Journal ID: ISSN 1867-3880
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- Germany
- Language:
- English
Citation Formats
Zhao, Zhenghang, Schlexer Lamoureux, Philomena, Kulkarni, Ambarish, and Bajdich, Michal. Trends in Oxygen Electrocatalysis of 3 d ‐Layered (Oxy)(Hydro)Oxides. Germany: N. p., 2019.
Web. doi:10.1002/cctc.201900846.
Zhao, Zhenghang, Schlexer Lamoureux, Philomena, Kulkarni, Ambarish, & Bajdich, Michal. Trends in Oxygen Electrocatalysis of 3 d ‐Layered (Oxy)(Hydro)Oxides. Germany. https://doi.org/10.1002/cctc.201900846
Zhao, Zhenghang, Schlexer Lamoureux, Philomena, Kulkarni, Ambarish, and Bajdich, Michal. Wed .
"Trends in Oxygen Electrocatalysis of 3 d ‐Layered (Oxy)(Hydro)Oxides". Germany. https://doi.org/10.1002/cctc.201900846.
@article{osti_1530903,
title = {Trends in Oxygen Electrocatalysis of 3 d ‐Layered (Oxy)(Hydro)Oxides},
author = {Zhao, Zhenghang and Schlexer Lamoureux, Philomena and Kulkarni, Ambarish and Bajdich, Michal},
abstractNote = {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.},
doi = {10.1002/cctc.201900846},
journal = {ChemCatChem},
number = 15,
volume = 11,
place = {Germany},
year = {2019},
month = {7}
}
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Works referenced in this record:
2D Transition Metal Oxides/Hydroxides for Energy-Storage Applications
journal, December 2015
- Tan, Hui Teng; Sun, Wenping; Wang, Libo
- ChemNanoMat, Vol. 2, Issue 7
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides
journal, April 2017
- Doyle, Andrew D.; Bajdich, Michal; Vojvodic, Aleksandra
- Catalysis Letters, Vol. 147, Issue 6
Revised Oxygen Evolution Reaction Activity Trends for First-Row Transition-Metal (Oxy)hydroxides in Alkaline Media
journal, August 2015
- Burke, Michaela S.; Zou, Shihui; Enman, Lisa J.
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 18
Descriptors of Oxygen-Evolution Activity for Oxides: A Statistical Evaluation
journal, December 2015
- Hong, Wesley T.; Welsch, Roy E.; Shao-Horn, Yang
- The Journal of Physical Chemistry C, Vol. 120, Issue 1
Layered transition metal oxyhydroxides as tri-functional electrocatalysts
journal, January 2015
- Lim, Chee Shan; Chua, Chun Kiang; Sofer, Zdeněk
- Journal of Materials Chemistry A, Vol. 3, Issue 22
Effects of Gold Substrates on the Intrinsic and Extrinsic Activity of High-Loading Nickel-Based Oxyhydroxide Oxygen Evolution Catalysts
journal, July 2017
- Chakthranont, Pongkarn; Kibsgaard, Jakob; Gallo, Alessandro
- ACS Catalysis, Vol. 7, Issue 8
Improving the Electrochemical Oxygen Reduction Activity of Manganese Oxide Nanosheets with Sulfurization-Induced Nanopores
journal, December 2017
- Zhang, Tianran; Ge, Xiaoming; Zhang, Zhao
- ChemCatChem, Vol. 10, Issue 2
Structure Effects of 2D Materials on α-Nickel Hydroxide for Oxygen Evolution Reaction
journal, March 2018
- Luan, Chenglong; Liu, Guangli; Liu, Yujie
- ACS Nano, Vol. 12, Issue 4
Trends in Activity and Dissolution on RuO 2 under Oxygen Evolution Conditions: Particles versus Well-Defined Extended Surfaces
journal, August 2018
- Roy, Claudie; Rao, Reshma R.; Stoerzinger, Kelsey A.
- ACS Energy Letters, Vol. 3, Issue 9
Layered double hydroxides as a suitable substrate to improve the efficiency of Zn anode in neutral pH Zn-ion batteries
journal, July 2016
- González, M. A.; Trócoli, R.; Pavlovic, I.
- Electrochemistry Communications, Vol. 68
Recent developments in understanding factors of electrocatalysis
journal, October 2006
- Guerrini, E.; Trasatti, S.
- Russian Journal of Electrochemistry, Vol. 42, Issue 10
New approach to the delamination of layered double hydroxides
journal, January 2001
- Hibino, Toshiyuki; Jones, William
- Journal of Materials Chemistry, Vol. 11, Issue 5
Active MnO x Electrocatalysts Prepared by Atomic Layer Deposition for Oxygen Evolution and Oxygen Reduction Reactions
journal, June 2012
- Pickrahn, Katie L.; Park, Sang Wook; Gorlin, Yelena
- Advanced Energy Materials, Vol. 2, Issue 10
Thermodynamic Evaluation of Trace-Amount Transition-Metal-Ion Doping in NiOOH Films
journal, January 2018
- Tkalych, Alexander J.; Martirez, John Mark P.; Carter, Emily A.
- Journal of The Electrochemical Society, Vol. 165, Issue 11
From 3D to 2D Co and Ni Oxyhydroxide Catalysts: Elucidation of the Active Site and Influence of Doping on the Oxygen Evolution Activity
journal, November 2017
- Tripkovic, Vladimir; Hansen, Heine Anton; Vegge, Tejs
- ACS Catalysis, Vol. 7, Issue 12
Liquid Exfoliated Co(OH) 2 Nanosheets as Low-Cost, Yet High-Performance, Catalysts for the Oxygen Evolution Reaction
journal, January 2018
- McAteer, David; Godwin, Ian J.; Ling, Zheng
- Advanced Energy Materials, Vol. 8, Issue 15
Intercalation chemistry of layered double hydroxides: recent developments and applications
journal, January 2002
- Khan, Aamir I.; O’Hare, Dermot
- J. Mater. Chem., Vol. 12, Issue 11
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
What Are Batteries, Fuel Cells, and Supercapacitors?
journal, October 2004
- Winter, Martin; Brodd, Ralph J.
- Chemical Reviews, Vol. 104, Issue 10, p. 4245-4270
Efficient Oxygen Electrocatalysis by Nanostructured Mixed-Metal Oxides
journal, May 2018
- Gu, Xiang-Kui; Carneiro, Juliana S. A.; Samira, Samji
- Journal of the American Chemical Society, Vol. 140, Issue 26
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
journal, January 1997
- Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I.
- Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808
An Advanced Ni–Fe Layered Double Hydroxide Electrocatalyst for Water Oxidation
journal, May 2013
- Gong, Ming; Li, Yanguang; Wang, Hailiang
- Journal of the American Chemical Society, Vol. 135, Issue 23
In Situ Structural and Electrochemical Study of Ni1−xCoxO2 Metastable Oxides Prepared by Soft Chemistry
journal, October 1999
- Tarascon, J. M.; Vaughan, G.; Chabre, Y.
- Journal of Solid State Chemistry, Vol. 147, Issue 1
First-principles prediction of the mechanical properties and electronic structure of ternary aluminum carbide
journal, April 2006
- Wang, Jingyang; Zhou, Yanchun; Lin, Zhijun
- Physical Review B, Vol. 73, Issue 13
Influence of Electrolyte Cations on Ni(Fe)OOH Catalyzed Oxygen Evolution Reaction
journal, May 2017
- Zaffran, Jeremie; Stevens, Michaela Burke; Trang, Christina D. M.
- Chemistry of Materials, Vol. 29, Issue 11
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Hydrothermal preparation and low temperature magnetic properties of TbOOH, DyOOH, HoOOH, ErOOH, and YbOOH
journal, January 1972
- Christensen, A. Nørlund
- Journal of Solid State Chemistry, Vol. 4, Issue 1
Impact on electronic correlations on the structural stability, magnetism, and voltage of battery
journal, June 2004
- Bacq, O. Le; Pasturel, A.; Bengone, O.
- Physical Review B, Vol. 69, Issue 24
Layered double hydroxides toward electrochemical energy storage and conversion: design, synthesis and applications
journal, January 2015
- Shao, Mingfei; Zhang, Ruikang; Li, Zhenhua
- Chemical Communications, Vol. 51, Issue 88
Effects of the Aqueous Environment on the Stability and Chemistry of β-NiOOH Surfaces
journal, July 2018
- Martirez, John Mark P.; Carter, Emily A.
- Chemistry of Materials, Vol. 30, Issue 15
Chromium-ruthenium oxide solid solution electrocatalyst for highly efficient oxygen evolution reaction in acidic media
journal, January 2019
- Lin, Yichao; Tian, Ziqi; Zhang, Linjuan
- Nature Communications, Vol. 10, Issue 1
Design Principles for Dual-Element-Doped Carbon Nanomaterials as Efficient Bifunctional Catalysts for Oxygen Reduction and Evolution Reactions
journal, February 2016
- Zhao, Zhenghang; Xia, Zhenhai
- ACS Catalysis, Vol. 6, Issue 3
Interface Controlled Oxidation States in Layered Cobalt Oxide Nanoislands on Gold
journal, February 2015
- Walton, Alex S.; Fester, Jakob; Bajdich, Michal
- ACS Nano, Vol. 9, Issue 3
A universal principle for a rational design of single-atom electrocatalysts
journal, April 2018
- Xu, Haoxiang; Cheng, Daojian; Cao, Dapeng
- Nature Catalysis, Vol. 1, Issue 5
Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis
journal, August 2012
- Liao, Peilin; Keith, John A.; Carter, Emily A.
- Journal of the American Chemical Society, Vol. 134, Issue 32
Atomic structure and lattice dynamics of Ni and Mg hydroxides
journal, December 2010
- Kazimirov, V. Yu.; Smirnov, M. B.; Bourgeois, L.
- Solid State Ionics, Vol. 181, Issue 39-40
Relationship between non-stoichiometry and physical properties in LiNiO2
journal, May 1995
- Hirano, A.
- Solid State Ionics, Vol. 78, Issue 1-2
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
journal, March 2011
- Man, Isabela C.; Su, Hai‐Yan; Calle‐Vallejo, Federico
- ChemCatChem, Vol. 3, Issue 7
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
New insight in the behaviour of Co–H2O system at 25–150°C, based on revised Pourbaix diagrams
journal, January 2008
- Chivot, J.; Mendoza, L.; Mansour, C.
- Corrosion Science, Vol. 50, Issue 1
Electrolysis of water on oxide surfaces
journal, September 2007
- Rossmeisl, J.; Qu, Z. -W.; Zhu, H.
- Journal of Electroanalytical Chemistry, Vol. 607, Issue 1-2
General Construction of Molybdenum-Based Nanowire Arrays for pH-Universal Hydrogen Evolution Electrocatalysis
journal, September 2018
- Zhang, Xing; Zhou, Feng; Pan, Weiying
- Advanced Functional Materials, Vol. 28, Issue 43
Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction
journal, December 2017
- Kulkarni, Ambarish; Siahrostami, Samira; Patel, Anjli
- Chemical Reviews, Vol. 118, Issue 5
Trends in Adsorption Energies of the Oxygenated Species on Single Platinum Atom Embedded in Carbon Nanotubes
journal, September 2017
- Siahrostami, Samira; Li, Guo-Ling; Nørskov, Jens K.
- Catalysis Letters, Vol. 147, Issue 11
Effect of transition-metal-ion dopants on the oxygen evolution reaction on NiOOH(0001)
journal, January 2018
- Tkalych, Alexander J.; Martirez, John Mark P.; Carter, Emily A.
- Physical Chemistry Chemical Physics, Vol. 20, Issue 29
Design Principles for Heteroatom-Doped Carbon Nanomaterials as Highly Efficient Catalysts for Fuel Cells and Metal-Air Batteries
journal, September 2015
- Zhao, Zhenghang; Li, Mingtao; Zhang, Lipeng
- Advanced Materials, Vol. 27, Issue 43
Single-Atom Electrocatalysts
journal, October 2017
- Zhu, Chengzhou; Fu, Shaofang; Shi, Qiurong
- Angewandte Chemie International Edition, Vol. 56, Issue 45
Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water
journal, August 2013
- Bajdich, Michal; García-Mota, Mónica; Vojvodic, Aleksandra
- Journal of the American Chemical Society, Vol. 135, Issue 36
Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides
journal, September 2012
- García-Mota, Mónica; Bajdich, Michal; Viswanathan, Venkatasubramanian
- The Journal of Physical Chemistry C, Vol. 116, Issue 39
A Density Functional + U Assessment of Oxygen Evolution Reaction Mechanisms on β-NiOOH
journal, July 2017
- Tkalych, Alexander J.; Zhuang, Houlong L.; Carter, Emily A.
- ACS Catalysis, Vol. 7, Issue 8
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Fuel Cells - Fundamentals and Applications
journal, May 2001
- Carrette, L.; Friedrich, K. A.; Stimming, U.
- Fuel Cells, Vol. 1, Issue 1
Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
journal, July 1997
- Aydinol, M. K.; Kohan, A. F.; Ceder, G.
- Physical Review B, Vol. 56, Issue 3
Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991
- Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
- Physical Review B, Vol. 44, Issue 3, p. 943-954
Transition-Metal Single Atoms in a Graphene Shell as Active Centers for Highly Efficient Artificial Photosynthesis
journal, December 2017
- Jiang, Kun; Siahrostami, Samira; Akey, Austin J.
- Chem, Vol. 3, Issue 6
Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting
journal, January 2015
- Friebel, Daniel; Louie, Mary W.; Bajdich, Michal
- Journal of the American Chemical Society, Vol. 137, Issue 3
Electron Transfer and Catalytic Mechanism of Organic Molecule-Adsorbed Graphene Nanoribbons as Efficient Catalysts for Oxygen Reduction and Evolution Reactions
journal, January 2016
- Zhao, Zhenghang; Zhang, Lipeng; Xia, Zhenhai
- The Journal of Physical Chemistry C, Vol. 120, Issue 4
Identifying the Active Surfaces of Electrochemically Tuned LiCoO 2 for Oxygen Evolution Reaction
journal, April 2017
- Lu, Zhiyi; Chen, Guangxu; Li, Yanbin
- Journal of the American Chemical Society, Vol. 139, Issue 17
Layered Double Hydroxide Nano- and Microstructures Grown Directly on Metal Substrates and Their Calcined Products for Application as Li-Ion Battery Electrodes
journal, April 2008
- Liu, Jinping; Li, Yuanyuan; Huang, Xintang
- Advanced Functional Materials, Vol. 18, Issue 9
Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions
journal, January 2011
- Calle-Vallejo, Federico; Martínez, José Ignacio; Rossmeisl, Jan
- Physical Chemistry Chemical Physics, Vol. 13, Issue 34
Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides
journal, January 2013
- Calle-Vallejo, Federico; Inoglu, Nilay G.; Su, Hai-Yan
- Chemical Science, Vol. 4, Issue 3
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004
- Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.
- The Journal of Physical Chemistry B, Vol. 108, Issue 46
Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces
journal, July 2012
- Viswanathan, Venkatasubramanian; Hansen, Heine Anton; Rossmeisl, Jan
- ACS Catalysis, Vol. 2, Issue 8
Towards the computational design of solid catalysts
journal, April 2009
- Nørskov, J.; Bligaard, T.; Rossmeisl, J.
- Nature Chemistry, Vol. 1, Issue 1, p. 37-46
Transition metal oxides. Crystal chemistry, phase transition and related aspects. NBS 49 by C. N. R. Rao and G. V. Subba Rao
journal, December 1975
- Goodwin, D. W.
- Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 31, Issue 12
Einzelatom-Elektrokatalysatoren
journal, October 2017
- Zhu, Chengzhou; Fu, Shaofang; Shi, Qiurong
- Angewandte Chemie, Vol. 129, Issue 45
Combining theory and experiment in electrocatalysis: Insights into materials design
journal, January 2017
- Seh, Zhi Wei; Kibsgaard, Jakob; Dickens, Colin F.
- Science, Vol. 355, Issue 6321
Diffraction and Spectroscopic Studies of the Cobaltic Acid System HCoC 2 –DCoO 2
journal, March 1969
- Delaplane, Robert G.; Ibers, James A.; Ferraro, John R.
- The Journal of Chemical Physics, Vol. 50, Issue 5
Electrochemistry of Nanostructured Layered Transition-Metal Dichalcogenides
journal, October 2015
- Chia, Xinyi; Eng, Alex Yong Sheng; Ambrosi, Adriano
- Chemical Reviews, Vol. 115, Issue 21