A linear response DFT+U study of trends in the oxygen evolution activity of transition metal rutile dioxides

Journal of Physical Chemistry C

Volumn 119, Issue 9, 2015, Pages 4827-4833

  Xu, Zhongnan ^a   Rossmeisl, Jan ^b   Kitchin, John R ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

^b TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

OXIDE MINERALS; OXYGEN; TITANIUM DIOXIDE; TRANSITION METAL OXIDES;

ADSORPTION ENERGIES; D ELECTRONS; IMPROVED ACTIVITIES; LINEAR RESPONSE; OXYGEN EVOLUTION ACTIVITY; REACTION ENERGY; SCALING RELATIONSHIPS; TRANSITION METAL DIOXIDE;

TRANSITION METALS;

EID: 84924130725     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp511426q     Document Type: Article

References (52)

1. Nørskov, J. K.; Bligaard, T.; Rossmeisl, J.; Christensen, C. H. Towards the Computational Design of Solid Catalysts Nat. Chem. 2009, 1, 37-46
2. Greeley, J.; Jaramillo, T. F.; Bonde, J.; Chorkendorff, I. B. Norskov, J. K. Computational High-throughput Screening of Electrocatalytic Materials for Hydrogen Evolution Nat. Mater. 2006, 5, 909-913
3. Norskov, J. K.; Bligaard, T.; Logadottir, A.; Bahn, S.; Hansen, L.; Bollinger, M.; Bengaard, H.; Hammer, B.; Sljivancanin, Z.; Mavrikakis, M. Universality in Heterogeneous Catalysis J. Catal. 2002, 209, 275-278
4. Michaelides, A.; Liu, Z.-P.; Zhang, C. J.; Alavi, A.; King, D. A.; Hu, P. Identification of General Linear Relationships Between Activation Energies and Enthalpy Changes for Dissociation Reactions At Surfaces J. Am. Chem. Soc. 2003, 125, 3704-3705
5. Weaver, J. F. Surface Chemistry of Late Transition Metal Oxides Chem. Rev. 2013, 113, 4164-4215
6. Doyle, R. L.; Godwin, I. J.; Brandon, M. P.; Lyons, M. E. G. Redox and Electrochemical Water Splitting Catalytic Properties of Hydrated Metal Oxide Modified Electrodes Phys. Chem. Chem. Phys. 2013, 15, 13737-13783
7. Gouma, P. Nanoscale Polymorphic Oxides for Selective Chemosensors Sci. Adv. Mater. 2011, 3, 787-793
8. Cohen, A. J.; Mori-Sánchez, P.; Yang, W. Insights into Current Limitations of Density Functional Theory Science 2008, 321, 792-794
9. Wang, L.; Maxisch, T.; Ceder, G. Oxidation Energies of Transition Metal Oxides Within the GGA + U Framework Phys. Rev. B 2006, 73, 195107
10. Franchini, C.; Podloucky, R.; Paier, J.; Marsman, M.; Kresse, G. Ground-State Properties of Multivalent Manganese Oxides: Density Functional and Hybrid Density Functional Calculations Phys. Rev. B 2007, 75, 195128
11. Anisimov, V. I.; Aryasetiawan, F.; Lichtenstein, A. First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: the LDA + U Method J. Phys.: Condens. Matter 1997, 9, 767
12. Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Band Theory and Mott Insulators: Hubbard U Instead of Stoner I Phys. Rev. B 1991, 44, 943
13. Campbell, C. T.; Sellers, J. R. V. Enthalpies and Entropies of Adsorption on Well-Defined Oxide Surfaces: Experimental Measurements Chem. Rev. 2013, 113, 4106-4135
14. Aykol, M.; Wolverton, C. Local Environment Dependent GGA+ U Method for Accurate Thermochemistry of Transition Metal Compounds Phys. Rev. B 2014, 90, 115105
15. Cococcioni, M.; de Gironcoli, S. Linear Response Approach To the Calculation of the Effective Interaction Parameters in the LDA + U Method Phys. Rev. B 2005, 71, 035105
16. Dau, H.; Limberg, C.; Reier, T.; Risch, M.; Roggan, S.; Strasser, P. The Mechanism of Water Oxidation: From Electrolysis Via Homogeneous To Biological Catalysis ChemCatChem 2010, 2, 724-761
17. Parent, A. R.; Sakai, K. Progress in Base-Metal Water Oxidation Catalysis ChemSusChem 2014, 7, 2070-2080
18. Rossmeisl, J.; Qu, Z.-W.; Zhu, H.; Kroes, G.-J.; Norskov, J. K. Electrolysis of Water on Oxide Surfaces J. Electroanal. Chem. 2007, 607, 83-89
19. Man, I. C.; Su, H.-Y.; Calle-Vallejo, F.; Hansen, H. A.; Martínez, J. I.; Inoglu, N. G.; Kitchin, J.; Jaramillo, T. F.; Norskov, J. K.; Rossmeisl, J. Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces ChemCatChem 2011, 3, 1159-1165
20. 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
21. Vojvodic, A.; Norskov, J. K. Optimizing Perovskites for the Water-splitting Reaction Science 2011, 334, 1355-1356
22. Liao, P.; Keith, J. A.; Carter, E. A. Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni As Effective Dopants for Electrocatalysis J. Am. Chem. Soc. 2012, 134, 13296-13309
23. Garcia-Mota, M.; Bajdich, M.; Viswanathan, V.; Vojvodic, A.; Bell, A. T.; Norskov, J. K. Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides J. Phys. Chem. C 2012, 116, 21077-21082
24. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I. Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter 2009, 21, 395502
25. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
26. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1997, 78, 1396-1396
27. Garrity, K. F.; Bennett, J. W.; Rabe, K. M.; Vanderbilt, D. Pseudopotentials for High-Throughput DFT Calculations Comput. Mater. Sci. 2014, 81, 446-452
28. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
29. Steegstra, P.; Busch, M.; Panas, I.; Ahlberg, E. Revisiting the Redox Properties of Hydrous Iridium Oxide Films in the Context of Oxygen Evolution J. Phys. Chem. C 2013, 117, 20975-20981
30. x: Why Similar Performance? J. Phys. Chem. C 2012, 117, 288-292
31. Halck, N. B.; Petrykin, V.; Krtil, P.; Rossmeisl, J. Beyond the Volcano Limitations in Electrocatalysis-Oxygen Evolution Reaction Phys. Chem. Chem. Phys. 2014, 16, 13682-13688
32. Mom, R. V.; Cheng, J.; Koper, M. T. M.; Sprik, M. Modeling the Oxygen Evolution Reaction on Metal Oxides: The Infuence of Unrestricted DFT Calculations J. Phys. Chem. C 2014, 118, 4095-4102
33. Calle-Vallejo, F.; Martínez, J.; García-Lastra, J. M.; Abad, E.; Koper, M. T. M. Oxygen Reduction and Evolution At Single-metal Active Sites: Comparison Between Functionalized Graphitic Materials and Protoporphyrins Surf. Sci. 2013, 607, 47-53
34. Xu, Z.; Rossmeisl, J.; Kitchin, J. R. Supporting data for: A linear response, DFT+U study of trends in the oxygen evolution activity of transition metal rutile dioxides. doi: 10.5281/zenodo.12635.
35. 2 (110) J. Phys. Chem. C 2012, 117, 460-465
36. Jain, A.; Hautier, G.; Moore, C. J.; Ping Ong, S.; Fischer, C. C.; Mueller, T.; Persson, K. A.; Ceder, G. A High-throughput Infrastructure for Density Functional Theory Calculations Comput. Mater. Sci. 2011, 50, 2295-2310
37. Hu, Z.; Metiu, H. Choice of U for DFT+U Calculations for Titanium Oxides J. Phys. Chem. C 2011, 115, 5841-5845
38. Yan, J.; Norskov, J. K. Calculated Formation and Reaction Energies of 3 d Transition Metal Oxides Using a Hierarchy of Exchange-Correlation Functionals Phys. Rev. B 2013, 88, 245204
39. Bajdich, M.; Norskov, J. K.; Vojvodic, A. Surface Energetics of Alkaline-Earth Metal Oxides: Trends in Stability and Adsorption of Small Molecules. arXiv preprintarXiv:1412.6585, 2014.
40. Akhade, S. A.; Kitchin, J. R. Effects of Strain, d-Band Filling, and Oxidation State on the Surface Electronic Structure and Reactivity of 3d Perovskite Surfaces J. Chem. Phys. 2012, 137, 084703
41. Calle-Vallejo, F.; Inoglu, N. G.; Su, H.-Y.; Martinez, 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
42. Curnan, M. T.; Kitchin, J. R. Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites J. Phys. Chem. C 2014, 118, 28776-28790
43. Kulik, H. J.; Marzari, N. Accurate Potential Energy Surfaces with a DFT+U(R) Approach J. Chem. Phys. 2011, 135, 194105-194105
44. Nolan, M.; Watson, G. W. Hole Localization in Al Doped Silica: A DFT+U Description J. Chem. Phys. 2006, 125, 144701
45. Medford, A. J.; Wellendorff, J.; Vojvodic, A.; Studt, F.; Abild-Pedersen, F.; Jacobsen, K. W.; Bligaard, T.; Norskov, J. K. Assessing the Reliability of Calculated Catalytic Ammonia Synthesis Rates Science 2014, 345, 197-200
46. Pourbaix, M. Atlas of Electrochemical Equilibria in Aqueous Solutions; National Association of Corrosion: Houston, TX, 1974.
47. Sanchez Casalongue, H. G.; Ng, M. L.; Kaya, S.; Friebel, D.; Ogasawara, H.; Nilsson, A. In Situ Observation of Surface Species on Iridium Oxide Nanoparticles during the Oxygen Evolution Reaction Angew. Chem., Int. Ed. 2014, 126, 7297-7300
48. 4(1-x) System Electrochim. Acta 2000, 45, 2719-2727
49. 4 Electrodeposited Films for the Oxygen Evolution Reaction of Water J. Phys. Chem. C 2014, 118, 14073-14081
50. Gorlin, Y.; Jaramillo, T. F. A Bifunctional Nonprecious Metal Catalyst for Oxygen Reduction and Water Oxidation J. Am. Chem. Soc. 2010, 132, 13612-13614
51. Miles, M. H.; Thomason, M. A. Periodic Variations of Overvoltages for Water Electrolysis in Acid Solutions From Cyclic Voltammetric Studies J. Electrochem. Soc. 1976, 123, 1459-1461
52. Cherevko, S.; Zeradjanin, A. R.; Topalov, A. A.; Kulyk, N.; Katsounaros, I.; Mayrhofer, K. J. Dissolution of Noble Metals During Oxygen Evolution in Acidic Media ChemCatChem 2014, 6, 2219-2223