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

Journal of Physical Chemistry C

Volumn 120, Issue 1, 2016, Pages 78-86

  Hong, Wesley T ^a   Welsch, Roy E ^b   Shao Horn, Yang ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSTS; CHARGE TRANSFER; DATA MINING; DIGITAL STORAGE; ELECTROCATALYSTS; FUEL CELLS; FUEL STORAGE; METALS; MOLECULAR GRAPHICS; PRECIOUS METALS; REGRESSION ANALYSIS; SECONDARY BATTERIES; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

ARTIFICIAL PHOTOSYNTHESIS; ELECTROCHEMICAL PROCESS; LINEAR REGRESSION MODELS; OXYGEN EVOLUTION ACTIVITY; OXYGEN EVOLUTION REACTION; PREDICTIVE RELATIONSHIPS; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; RENEWABLE ENERGY STORAGES;

OXYGEN;

EID: 84954441705     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b10071     Document Type: Article

References (49)

1. Hong, W. T.; Risch, M.; Stoerzinger, K. A.; Grimaud, A.; Suntivich, J.; Shao-Horn, Y. Toward the Rational Design of Non-Precious Transition Metal Oxides for Oxygen Electrocatalysis Energy Environ. Sci. 2015, 8, 1404-1427 10.1039/C4EE03869J
2. Suntivich, J.; May, K. J.; Gasteiger, H. A.; Goodenough, J. B.; Shao-Horn, Y. A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles Science 2011, 334, 1383-1385 10.1126/science.1212858
3. Matsumoto, Y.; Sato, E. Electrocatalytic Properties of Transition Metal Oxides for Oxygen Evolution Reaction Mater. Chem. Phys. 1986, 14, 397-426 10.1016/0254-0584(86)90045-3
4. Man, I. C.; Su, H.-Y.; Calle-Vallejo, F.; Hansen, H. A.; Martínez, J. I.; Inoglu, N. G.; Kitchin, J.; Jaramillo, T. F.; Nørskov, J. K.; Rossmeisl, J. Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces ChemCatChem 2011, 3, 1159-1165 10.1002/cctc.201000397
5. Calle-Vallejo, F.; Inoglu, N. G.; Su, H.-Y.; Martínez, J. I.; Man, I. C.; Koper, M. T. M.; Kitchin, J. R.; Rossmeisl, J. Number of Outer Electrons as Descriptor for Adsorption Processes on Transition Metals and Their Oxides Chem. Sci. 2013, 4, 1245-1249 10.1039/c2sc21601a
6. Grimaud, A.; May, K. J.; Carlton, C. E.; Lee, Y. L.; Risch, M.; Hong, W. T.; Zhou, J.; Shao-Horn, Y. Double Perovskites as a Family of Highly Active Catalysts for Oxygen Evolution in Alkaline Solution Nat. Commun. 2013, 4, 2439 10.1038/ncomms3439
7. Hastie, T.; Tibshirani, R.; Friedman, J. The Elements of Statistical Learning; Springer-Verlag: Berlin, 2009.
8. Xiang, C.; Suram, S. K.; Haber, J. A.; Guevarra, D. W.; Soedarmadji, E.; Jin, J.; Gregoire, J. M. High-Throughput Bubble Screening Method for Combinatorial Discovery of Electrocatalysts for Water Splitting ACS Comb. Sci. 2014, 16, 47-52 10.1021/co400151h
9. Neyerlin, K. C.; Bugosh, G.; Forgie, R.; Liu, Z.; Strasser, P. Combinatorial Study of High-Surface-Area Binary and Ternary Electrocatalysts for the Oxygen Evolution Reaction J. Electrochem. Soc. 2009, 156, B363 10.1149/1.3049820
10. Rajan, K. Combinatorial Materials Sciences: Experimental Strategies for Accelerated Knowledge Discovery Annu. Rev. Mater. Res. 2008, 38, 299-322 10.1146/annurev.matsci.38.060407.130217
11. Zhang, C.; Fagan, R. D.; Smith, R. D. L.; Moore, S. A.; Berlinguette, C. P.; Trudel, S. Mapping the Performance of Amorphous Ternary Metal Oxide Water Oxidation Catalysts Containing Aluminum J. Mater. Chem. A 2015, 3, 756-761 10.1039/C4TA04495A
12. x Oxygen-Evolution Catalysts ChemElectroChem 2014, 1, 524-528 10.1002/celc.201300229
13. McCrory, C. C.; Jung, S.; Peters, J. C.; Jaramillo, T. F. Benchmarking Heterogeneous Electrocatalysts for the Oxygen Evolution Reaction J. Am. Chem. Soc. 2013, 135, 16977-16987 10.1021/ja407115p
14. McCrory, C. C.; Jung, S.; Ferrer, I. M.; Chatman, S. M.; Peters, J. C.; Jaramillo, T. F. Benchmarking Hydrogen Evolving Reaction and Oxygen Evolving Reaction Electrocatalysts for Solar Water Splitting Devices J. Am. Chem. Soc. 2015, 137, 4347-4357 10.1021/ja510442p
15. Haber, J. A.; Cai, Y.; Jung, S.; Xiang, C.; Mitrovic, S.; Jin, J.; Bell, A. T.; Gregoire, J. M. Discovering Ce-rich Oxygen Evolution Catalysts, From High Throughput Screening to Water Electrolysis Energy Environ. Sci. 2014, 7, 682 10.1039/c3ee43683g
16. Rajan, K. Materials Informatics Mater. Today 2005, 8, 38-45 10.1016/S1369-7021(05)71123-8
17. Suram, S. K.; Haber, J. A.; Jin, J.; Gregoire, J. M. Generating Information-Rich High-Throughput Experimental Materials Genomes using Functional Clustering via Multitree Genetic Programming and Information Theory ACS Comb. Sci. 2015, 17, 224-33 10.1021/co5001579
18. Kusne, A. G.; Gao, T.; Mehta, A.; Ke, L.; Nguyen, M. C.; Ho, K. M.; Antropov, V.; Wang, C. Z.; Kramer, M. J.; Long, C. et al. On-the-Fly Machine-Learning for High-Throughput Experiments: Search for Rare-Earth-Free Permanent Magnets Sci. Rep. 2014, 4, 6367 10.1038/srep06367
19. Dey, P.; Bible, J.; Datta, S.; Broderick, S.; Jasinski, J.; Sunkara, M.; Menon, M.; Rajan, K. Informatics-Aided Bandgap Engineering for Solar Materials Comput. Mater. Sci. 2014, 83, 185-195 10.1016/j.commatsci.2013.10.016
20. Majid, A.; Khan, A.; Javed, G.; Mirza, A. M. Lattice Constant Prediction of Cubic and Monoclinic Perovskites Using Neural Networks and Support Vector Regression Comput. Mater. Sci. 2010, 50, 363-372 10.1016/j.commatsci.2010.08.028
21. Majid, A.; Khan, A.; Choi, T.-S. Predicting Lattice Constant of Complex Cubic Perovskites Using Computational Intelligence Comput. Mater. Sci. 2011, 50, 1879-1888 10.1016/j.commatsci.2011.01.035
22. Corma, A.; Serra, J.; Serna, P.; Moliner, M. Integrating High-Throughput Characterization into Combinatorial Heterogeneous Catalysis: Unsupervised Construction of Quantitative Structure/Property Relationship Models J. Catal. 2005, 232, 335-341 10.1016/j.jcat.2005.03.019
23. Smotkin, E. S.; Díaz-Morales, R. R. New Electrocatalysts by Combinatorial Methods Annu. Rev. Mater. Res. 2003, 33, 557-579 10.1146/annurev.matsci.33.022802.090953
24. Corma, A.; Moliner, M.; Serra, J.; Serna, P.; Díaz-Cabanas, O. A.; Baumes, L. A New Mapping/Exploration Approach for HT Synthesis of Zeolites Chem. Mater. 2006, 18, 3287-3296 10.1021/cm060620k
25. Tseung, A. C. C.; Jasem, S. Oxygen Evolution on Semiconducting Oxides Electrochim. Acta 1977, 22, 31-34 10.1016/0013-4686(77)85049-4
26. Bockris, J. O. M. The Electrocatalysis of Oxygen Evolution on Perovskites J. Electrochem. Soc. 1984, 131, 290-302 10.1149/1.2115565
27. Suntivich, J.; Hong, W. T.; Lee, Y.-L.; Rondinelli, J. M.; Yang, W.; Goodenough, J. B.; Dabrowski, B.; Freeland, J. W.; Shao-Horn, Y. Estimating Hybridization of Transition Metal and Oxygen States in Perovskites from O K-edge X-ray Absorption Spectroscopy J. Phys. Chem. C 2014, 118, 1856-1863 10.1021/jp410644j
28. Zaanen, J.; Sawatzky, G. A. Systematics in Band Gaps and Optical Spectra of 3D Transition Metal Compounds J. Solid State Chem. 1990, 88, 8-27 10.1016/0022-4596(90)90202-9
29. 3 Series Oxides J. Electrochem. Soc. 1980, 127, 2360-2364 10.1149/1.2129415
30. Lee, Y.-L.; Kleis, J.; Rossmeisl, J.; Shao-Horn, Y.; Morgan, D. Prediction of Solid Oxide Fuel Cell Cathode Activity with First-Principles Descriptors Energy Environ. Sci. 2011, 4, 3966-3970 10.1039/c1ee02032c
31. Jain, A.; Ong, S. P.; Hautier, G.; Chen, W.; Richards, W. D.; Dacek, S.; Cholia, S.; Gunter, D.; Skinner, D.; Ceder, G. et al. The Materials Project: A Materials Genome Approach to Accelerating Materials Innovation APL Mater. 2013, 1, 011002 10.1063/1.4812323
32. Jain, A. N.; Tiwari, S. K.; Singh, R. N.; Chartier, P. Low-temperature Synthesis of Perovskite-type Oxides of Lanthanum and Cobalt and Their Electrocatalytic Properties for Oxygen Evolution in Alkaline Solutions J. Chem. Soc., Faraday Trans. 1995, 91, 1871-1875 10.1039/ft9959101871
33. Giordano, L.; Han, B.; Risch, M.; Hong, W. T.; Rao, R. R.; Stoerzinger, K. A.; Shao-Horn, Y. pH Dependence of OER Activity of Oxides: Current and Future Perspectives Catal. Today 2016, 262, 2-10 10.1016/j.cattod.2015.10.006
34. Calle-Vallejo, F.; Díaz-Morales, O. A.; Kolb, M. J.; Koper, M. T. M. Why Is Bulk Thermochemistry a Good Descriptor for the Electrocatalytic Activity of Transition Metal Oxides? ACS Catal. 2015, 5, 869-873 10.1021/cs5016657
35. Goldschmidt, V. M. Naturwissenschaften 1926, 14, 477-485 10.1007/BF01507527
36. Torrance, J. B.; Lacorre, P.; Asavaroengchai, C.; Metzger, R. M. Why are Some Oxides Metallic, While Most are Insulating? Phys. C 1991, 182, 351-364 10.1016/0921-4534(91)90534-6
37. Suntivich, J.; Gasteiger, H. A.; Yabuuchi, N.; Nakanishi, H.; Goodenough, J. B.; Shao-Horn, Y. Design Principles for Oxygen-Reduction Activity on Perovskite Oxide Catalysts for Fuel Cells and Metal-Air Batteries Nat. Chem. 2011, 3, 546-550 10.1038/nchem.1069
38. Lufaso, M. W.; Woodward, P. M. Prediction of the Crystal Structures of Perovskites Using the Software Program SPuDS Acta Crystallogr., Sect. B: Struct. Sci. 2001, B57, 725-738 10.1107/S0108768101015282
39. 3-δ J. Phys. Chem. Lett. 2013, 4, 2982-2988 10.1021/jz401169n
40. Ezbiri, M.; Allen, K. M.; Galvez, M. E.; Michalsky, R.; Steinfeld, A. Design Principles of Perovskites for Thermochemical Oxygen Separation ChemSusChem 2015, 8, 1966-71 10.1002/cssc.201500239
41. Momma, K.; Izumi, F. VESTA 3 for Three-Dimensional Visualization of Crystal, Volumetric and Morphology Data J. Appl. Crystallogr. 2011, 44, 1272-1276 10.1107/S0021889811038970
42. Iwakura, C.; Nishioka, M.; Tamura, H. Oxygen Evolution on Spinel-type Ferrite Film Electrodes Nippon Kagaku Kaishi 1982, 1136-1140 10.1246/nikkashi.1982.1136
43. R Core Team R: A Language and Environment for Statistical Computing; R Foundation for Statistical Computing: Vienna, Austria, 2014.
44. Hastie, T.; Tibshirani, R. Regularization Paths for Generalized Linear Models via Coordinate Descent J. Stat. Soft. 2010, 33, 1-22 10.18637/jss.v033.i01
45. Hastie, T.; Efron, B. lars: Least Angle Regression, Lasso and Forward Stagewise 2013.
46. Raiche, G. An R Package for Parallel Analysis and Non Graphical Solutions to the Cattell Scree Test, R package version 2.3.3; 2010.
47. Ong, S. P.; Richards, W. D.; Jain, A.; Hautier, G.; Kocher, M.; Cholia, S.; Gunter, D.; Chevrier, V.; Persson, K. A.; Ceder, G. Python Materials Genomics (pymatgen): A Robust, Open Source Python Library for Materials Analysis Comput. Mater. Sci. 2013, 68, 314-319 10.1016/j.commatsci.2012.10.028
48. Child, D. The Essentials of Factor Analysis, 3 rd ed.; Bloomsbury Academic: London, 2006.
49. Hammer, B.; Norskov, J. K. Electronic Factors Determining the Reactivity of Metal Surfaces Surf. Sci. 1995, 343, 211-220 10.1016/0039-6028(96)80007-0