Energetics and solvation effects at the photoanode/catalyst interface: Ohmic contact versus Schottky barrier

Journal of the American Chemical Society

Volumn 137, Issue 16, 2015, Pages 5264-5267

  Ping, Yuan ^a   Goddard, William A ^a,b   Galli, Giulia A ^c,d  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^c UNIVERSITY OF CHICAGO   (United States)

^d ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CATALYSTS; CHARGE TRANSFER; DEPOSITION; ELECTRIC CONTACTORS; ELECTRONIC PROPERTIES; FERMI LEVEL; INTERFACE STATES; LATTICE MISMATCH; OHMIC CONTACTS; OXIDE FILMS; PHOTOELECTROCHEMICAL CELLS; QUANTUM THEORY; SCHOTTKY BARRIER DIODES; THIN FILMS;

EFFICIENT CATALYSTS; FORMATION ENERGIES; LARGE LATTICE MISMATCH; MICROSCOPIC MODELING; PARTIALLY EXPOSED; QUANTUM-MECHANICAL CALCULATION; RELATIVE POSITIONS; STRUCTURAL AND ELECTRONIC PROPERTIES;

INTERFACES (MATERIALS);

SOLVENT; TUNGSTEN; TUNGSTEN TRIOXIDE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CATALYST; CHEMICAL REACTION; ELECTRODE; ENERGY TRANSFER; FILM; MICROSCOPY; PH; QUANTUM MECHANICS; SOLVATION; SURFACE PROPERTY;

EID: 84928742224     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/jacs.5b00798     Document Type: Article

References (22)

1. Walter, M. G.; Warren, E. L.; McKone, J. R.; Bottcher, S. W.; Mi, Q. X.; Santori, E. A.; Lewis, N. S. Chem. Rev. 2010, 110, 6446
2. Kumar, B.; Llorente, M.; Froehlich, J.; Dang, T.; Sathrum, A.; Kubiak, C. P. Annu. Rev. Phys. Chem. 2012, 63, 541
3. Spurgeon, J. M.; Velazquez, J. M.; McDowell, M. T. Phys. Chem. Chem. Phys. 2014, 16, 3623
4. McCrory, C. C.; Jung, S.; Peters, J. C.; Jaramillo, T. F. J. Am. Chem. Soc. 2014, 136, 16104
5. Badia-Bou, L.; Mas-Marza, E.; Rodenas, P.; Barea, E. M. J. Phys. Chem. C 2013, 117, 3826
6. Grimme, S. J. Comput. Chem. 2006, 27, 1787
7. Ping, Y.; Li, Y.; Gygi, F.; Galli, G. Chem. Mater. 2012, 24, 4252
8. Tersoff, J. Phys. Rev. Lett. 1984, 52, 465
9. Lüth, H. Solid surfaces, interfaces and thin films; Springer: Berlin, 2001.
10. Monch, W. Phys. Rev. Lett. 1987, 58, 1260
11. Dag, S.; Wang, L. W. Phys. Rev. B 2010, 82, 241303
12. Ping, Y.; Rocca, D.; Galli, G. Phys. Rev. B 2013, 87, 165203
13. Ping, Y.; Galli, G. J. Phys. Chem. C 2014, 118, 6019
14. Chalamala, B. R.; Wei, Y.; Reuss, R. H.; Aggarwal, S.; Gnade, B. E. Appl. Phys. Lett. 1999, 74, 1394
15. Sundararaman, R.; Goddard, W. A. J. Chem. Phys. 2015, 142, 064107
16. Ping, Y.; Sundararaman, R.; Galli, G.; Goddard, W., manuscript in preparation, 2015.
17. Yourney, J.; Bartlett, B. J. Mater. Chem. 2011, 21, 7651
18. Meyer, J.; Kroger, M.; Hamwi, S.; Gnam, F.; Riedl, T.; Kowalsky, W.; Kahn, A. Appl. Phys. Lett. 2010, 96, 193302
19. Kroger, M.; Hamwi, S.; Meyer, J.; Riedl, T.; Kowalsky, W.; Kahn, A. Appl. Phys. Lett. 2009, 95, 123301
20. Jeong, S. S.; Mittiga, A.; Salza, E.; Masci, A.; Passerini, S. Electrochim. Acta 2008, 53, 2226
21. Onda, K.; Li, B.; Petek, H. Phys. Rev. B 2004, 70, 045415
22. Gratzel, M. Nature 2001, 414, 338