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Title: Descriptors of Oxygen-Evolution Activity for Oxides: A Statistical Evaluation

Journal Article · · Journal of Physical Chemistry. C
 [1];  [1];  [1]
  1. Department of Materials Science & Engineering, ‡Sloan School of Management, §Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
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Catalysts for oxygen electrochemical processes are critical for the commercial viability of renewable energy storage and conversion devices such as fuel cells, artificial photosynthesis, and metal-air batteries. Transition metal oxides are an excellent system for developing scalable, non-noble-metal-based catalysts, especially for the oxygen evolution reaction (OER). Central to the rational design of novel catalysts is the development of quantitative structure-activity relation-ships, which correlate the desired catalytic behavior to structural and/or elemental descriptors of materials. The ultimate goal is to use these relationships to guide materials design. In this study, 101 intrinsic OER activities of 51 perovskites were compiled from five studies in literature and additional measurements made for this work. We explored the behavior and performance of 14 descriptors of the metal-oxygen bond strength using a number of statistical approaches, including factor analysis and linear regression models. We found that these descriptors can be classified into five descriptor families and identify electron occupancy and metal-oxygen covalency as the dominant influences on the OER activity. However, multiple descriptors still need to be considered in order to develop strong predictive relationships, largely outperforming the use of only one or two descriptors (as conventionally done in the field). Here, we confirmed that the number of d electrons, charge-transfer energy (covalency), and optimality of eg occupancy play the important roles, but found that structural factors such as M-O-M bond angle and tolerance factor are relevant as well. With these tools, we demonstrate how statistical learning can be used to draw novel physical insights and combined with data mining to rapidly screen OER electrocatalysts across a wide chemical space.

Research Organization:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0002633
OSTI ID:
1374900
Alternate ID(s):
OSTI ID: 1435723
Journal Information:
Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Vol. 120 Journal Issue: 1; ISSN 1932-7447
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 175 works
Citation information provided by
Web of Science

References (44)

Prediction of the crystal structures of perovskites using the software program SPuDS journal November 2001
Benchmarking Hydrogen Evolving Reaction and Oxygen Evolving Reaction Electrocatalysts for Solar Water Splitting Devices journal March 2015
Oxygen Evolution on La1 − x Sr x Fe1 − y Co y  O 3 Series Oxides journal November 1980
The Elements of Statistical Learning book January 2009
Combinatorial Materials Sciences: Experimental Strategies for Accelerated Knowledge Discovery journal August 2008
Integrating high-throughput characterization into combinatorial heterogeneous catalysis: unsupervised construction of quantitative structure/property relationship models journal June 2005
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces journal March 2011
New Electrocatalysts by Combinatorial Methods journal August 2003
Estimating Hybridization of Transition Metal and Oxygen States in Perovskites from O K -edge X-ray Absorption Spectroscopy journal January 2014
Enhancing Bi-functional Electrocatalytic Activity of Perovskite by Temperature Shock: A Case Study of LaNiO 3−δ journal August 2013
Electronic factors determining the reactivity of metal surfaces journal December 1995
A New Mapping/Exploration Approach for HT Synthesis of Zeolites journal July 2006
Design Principles of Perovskites for Thermochemical Oxygen Separation journal April 2015
Systematics in band gaps and optical spectra of 3D transition metal compounds journal September 1990
The Electrocatalysis of Oxygen Evolution on Perovskites journal January 1984
Double perovskites as a family of highly active catalysts for oxygen evolution in alkaline solution journal September 2013
On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets journal September 2014
Combinatorial Study of High-Surface-Area Binary and Ternary Electrocatalysts for the Oxygen Evolution Reaction journal January 2009
Die Gesetze der Krystallochemie journal May 1926
スピネル型フェライト薄膜電極上での酸素発生 journal January 1982
Predicting lattice constant of complex cubic perovskites using computational intelligence journal April 2011
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal October 2011
Informatics-aided bandgap engineering for solar materials journal February 2014
Benchmarking Heterogeneous Electrocatalysts for the Oxygen Evolution Reaction journal October 2013
Lattice constant prediction of cubic and monoclinic perovskites using neural networks and support vector regression journal December 2010
Why Is Bulk Thermochemistry a Good Descriptor for the Electrocatalytic Activity of Transition Metal Oxides? journal January 2015
Generating Information-Rich High-Throughput Experimental Materials Genomes using Functional Clustering via Multitree Genetic Programming and Information Theory journal March 2015
Mapping the performance of amorphous ternary metal oxide water oxidation catalysts containing aluminium journal January 2015
pH dependence of OER activity of oxides: Current and future perspectives journal March 2016
Prediction of solid oxide fuel cell cathode activity with first-principles descriptors journal January 2011
Regularization Paths for Generalized Linear Models via Coordinate Descent journal January 2010
Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides journal January 2013
Oxygen evolution on semiconducting oxides journal January 1977
Toward the rational design of non-precious transition metal oxides for oxygen electrocatalysis journal January 2015
Electrocatalytic properties of transition metal oxides for oxygen evolution reaction journal May 1986
High-Throughput Mapping of the Electrochemical Properties of (Ni-Fe-Co-Ce)O x Oxygen-Evolution Catalysts journal December 2013
Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries journal June 2011
A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles journal October 2011
High-Throughput Bubble Screening Method for Combinatorial Discovery of Electrocatalysts for Water Splitting journal January 2014
Materials informatics journal October 2005
Why are some oxides metallic, while most are insulating? journal November 1991
Low-temperature synthesis of perovskite-type oxides of lanthanum and cobalt and their electrocatalytic properties for oxygen evolution in alkaline solutions journal January 1995
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis journal February 2013

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