A First-Principles Study on the Role of an Al2O3 Overlayer on Fe2O3 for Water Splitting

ACS Catalysis

Volumn 5, Issue 12, 2015, Pages 7237-7243

  Neufeld, Ofer ^a   Yatom, Natav ^a   Caspary Toroker, Maytal ^a  

^a TECHNION ISRAEL INSTITUTE OF TECHNOLOGY   (Israel)

Author keywords

density functional theory; DFT+U; iron oxides; surface states; water splitting

Indexed keywords

ALUMINUM; CALCULATIONS; CATALYST ACTIVITY; CATALYSTS; IRON OXIDES; SURFACE STATES; WORK FUNCTION;

DFT + U; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; IRON(III) OXIDE; OVERPOTENTIAL; SOLAR WATER SPLITTING; WATER OXIDATION; WATER SPLITTING;

DENSITY FUNCTIONAL THEORY;

EID: 84948779680     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/acscatal.5b01748     Document Type: Article

References (64)

1. Li, J.; Wu, N. Catal. Sci. Technol. 2015, 5, 1360-1384 10.1039/C4CY00974F
2. Barroso, M.; Cowan, A. J.; Pendlebury, S. R.; Grätzel, M.; Klug, D. R.; Durrant, J. R. J. Am. Chem. Soc. 2011, 133, 14868-14871 10.1021/ja205325v
3. Upul Wijayantha, K. G.; Saremi-Yarahmadi, S.; Peter, L. M. Phys. Chem. Chem. Phys. 2011, 13, 5264-5270 10.1039/c0cp02408b
4. Sivula, K.; Le Formal, F.; Grätzel, M. ChemSusChem 2011, 4, 432-449 10.1002/cssc.201000416
5. Lin, Y.; Yuan, G.; Sheehan, S.; Zhou, S.; Wang, D. Energy Environ. Sci. 2011, 4, 4862-4869 10.1039/c1ee01850g
6. Liao, P.; Carter, E. A. J. Phys. Chem. C 2011, 115, 20795-20805 10.1021/jp206991v
7. Yang, Y.; Ratner, M. A.; Schatz, G. C. J. Phys. Chem. C 2014, 118, 29196-29208 10.1021/jp5052672
8. Yang, Y.; Ratner, M. A.; Schatz, G. C. J. Phys. Chem. C 2013, 117, 21706-21717 10.1021/jp408066h
9. Townsend, T. K.; Sabio, E. M.; Browning, N. D.; Osterloh, F. E. Energy Environ. Sci. 2011, 4, 4270-4275 10.1039/c1ee02110a
10. Kronawitter, C. X. et al. Energy Environ. Sci. 2014, 7, 3100-3121 10.1039/C4EE01066C
11. Lin, Y.; Yuan, G.; Liu, R.; Zhou, S.; Sheehan, S. W.; Wang, D. Chem. Phys. Lett. 2011, 507, 209-215 10.1016/j.cplett.2011.03.074
12. Kim, J. Y.; Magesh, G.; Youn, D. H.; Jang, J.-W.; Kubota, J.; Domen, K.; Lee, J. S. Sci. Rep. 2013, 3, 2681 10.1038/srep02681
13. Ling, Y.; Wang, G.; Wheeler, D. A.; Zhang, J. Z.; Li, Y. Nano Lett. 2011, 11, 2119-2125 10.1021/nl200708y
14. Liao, P.; Caspary Toroker, M.; Carter, E. A. Nano Lett. 2011, 11, 1775-1781 10.1021/nl200356n
15. Deng, J.; Lv, X.; Gao, J.; Pu, A.; Li, M.; Sun, X.; Zhong, J. Energy Environ. Sci. 2013, 6, 1965-1970 10.1039/c3ee00066d
16. Li, J.; Meng, F.; Suri, S.; Ding, W.; Huang, F.; Wu, N. Chem. Commun. 2012, 48, 8213-8215 10.1039/c2cc30376k
17. Barroso, M.; Pendlebury, S. R.; Cowan, A. J.; Durrant, J. R. Chem. Sci. 2013, 4, 2724-2734 10.1039/c3sc50496d
18. Barroso, M.; Mesa, C. A.; Pendlebury, S. R.; Cowan, A. J.; Hisatomi, T.; Sivula, K.; Grätzel, M.; Klug, D. R.; Durrant, J. R. Proc. Natl. Acad. Sci. U. S. A. 2012, 109, 15640-15645 10.1073/pnas.1118326109
19. Rosso, K. M.; Smith, D. M. A.; Dupuis, M. J. Chem. Phys. 2003, 118, 6455-6466 10.1063/1.1558534
20. Young, K. M. H.; Klahr, B. M.; Zandi, O.; Hamann, T. W. Catal. Sci. Technol. 2013, 3, 1660-1671 10.1039/c3cy00310h
21. Cummings, C. Y.; Marken, F.; Peter, L. M.; Tahir, A. A.; Wijayantha, K. G. U. Chem. Commun. 2012, 48, 2027-2029 10.1039/c2cc16382a
22. Pendlebury, S. R.; Barroso, M.; Cowan, A. J.; Sivula, K.; Tang, J.; Gratzel, M.; Klug, D.; Durrant, J. R. Chem. Commun. 2011, 47, 716-718 10.1039/C0CC03627G
23. Pendlebury, S. R.; Cowan, A. J.; Barroso, M.; Sivula, K.; Ye, J.; Gratzel, M.; Klug, D. R.; Tang, J.; Durrant, J. R. Energy Environ. Sci. 2012, 5, 6304-6312 10.1039/C1EE02567H
24. Steier, L.; Herraiz-Cardona, I.; Gimenez, S.; Fabregat-Santiago, F.; Bisquert, J.; Tilley, S. D.; Grätzel, M. Adv. Funct. Mater. 2014, 24, 7681-7688 10.1002/adfm.201402742
25. Klahr, B.; Gimenez, S.; Fabregat-Santiago, F.; Bisquert, J.; Hamann, T. W. J. Am. Chem. Soc. 2012, 134, 16693-16700 10.1021/ja306427f
26. Le Formal, F.; Tétreault, N.; Cornuz, M.; Moehl, T.; Grätzel, M.; Sivula, K. Chem. Sci. 2011, 2, 737-743 10.1039/C0SC00578A
27. Klahr, B.; Hamann, T. J. Phys. Chem. C 2014, 118, 10393-10399 10.1021/jp500543z
28. Hisatomi, T.; Le Formal, F.; Cornuz, M.; Brillet, J.; Tetreault, N.; Sivula, K.; Gratzel, M. Energy Environ. Sci. 2011, 4, 2512-2515 10.1039/c1ee01194d
29. Liao, P.; Keith, J. A.; Carter, E. A. J. Am. Chem. Soc. 2012, 134, 13296-13309 10.1021/ja301567f
30. Nguyen, M.-T.; Seriani, N.; Piccinin, S.; Gebauer, R. J. Chem. Phys. 2014, 140, 064703 10.1063/1.4865103
31. Hellman, A.; Pala, R. G. S. J. Phys. Chem. C 2011, 115, 12901-12907 10.1021/jp200751j
32. Trainor, T. P.; Chaka, A. M.; Eng, P. J.; Newville, M.; Waychunas, G. A.; Catalano, J. G.; Brown, G. E., Jr Surf. Sci. 2004, 573, 204-224 10.1016/j.susc.2004.09.040
33. Nguyen, M.-T.; Piccinin, S.; Seriani, N.; Gebauer, R. ACS Catal. 2015, 5, 715-721 10.1021/cs5017326
34. Toroker, M. C. J. Phys. Chem. C 2014, 118, 23162-23167 10.1021/jp5073654
35. Neufeld, O.; Toroker, M. C. J. Phys. Chem. C 2015, 119, 5836-5847 10.1021/jp512002f
36. Kresse, G.; Hafner, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1993, 47, 558-561 10.1103/PhysRevB.47.558
37. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15-50 10.1016/0927-0256(96)00008-0
38. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Phys. Rev. B: Condens. Matter Mater. Phys. 1998, 57, 1505-1509 10.1103/PhysRevB.57.1505
39. Anisimov, V. I.; Aryasetiawan, F.; Lichtenstein, A. I. J. Phys.: Condens. Matter 1997, 9, 767 10.1088/0953-8984/9/4/002
40. Mosey, N. J.; Liao, P.; Carter, E. A. J. Chem. Phys. 2008, 129, 014103 10.1063/1.2943142
41. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
42. Ilyasov, V. V.; Ershov, I. V. Phys. Solid State 2012, 54, 2335-2343 10.1134/S1063783412110121
43. Benam, M. R.; Rahnamaye Aliabad, H. A.; Hosseini, S. M. Phys. Status Solidi A 2006, 203, 2223-2228 10.1002/pssa.200566004
44. Liao, P.; Carter, E. A. Phys. Chem. Chem. Phys. 2011, 13, 15189-15199 10.1039/c1cp20829b
45. Blöchl, P. E. Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979 10.1103/PhysRevB.50.17953
46. Kresse, G.; Joubert, D. Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
47. Blöchl, P. E.; Jepsen, O.; Andersen, O. K. Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 49, 16223-16233 10.1103/PhysRevB.49.16223
48. Lehmann, G.; Taut, M. Phys. Status Solidi B 1972, 54, 469-477 10.1002/pssb.2220540211
49. Finger, L. W.; Hazen, R. M. J. Appl. Phys. 1980, 51, 5362-5367 10.1063/1.327451
50. Lee, W. E.; Lagerlof, K. P. D. J. Electron Microsc. Tech. 1985, 2, 247-258 10.1002/jemt.1060020309
51. Lad, R. J.; Henrich, V. E. Surf. Sci. 1988, 193, 81-93 10.1016/0039-6028(88)90324-X
52. Momma, K.; Izumi, F. J. Appl. Crystallogr. 2011, 44, 1272-1276 10.1107/S0021889811038970
53. Bolding, B. C.; Carter, E. A. Mol. Simul. 1992, 9, 269-283 10.1080/08927029208047433
54. Rossmeisl, J.; Qu, Z. W.; Zhu, H.; Kroes, G. J.; Nørskov, J. K. J. Electroanal. Chem. 2007, 607, 83-89 10.1016/j.jelechem.2006.11.008
55. Bajdich, M.; García-Mota, M.; Vojvodic, A.; Nørskov, J. K.; Bell, A. T. J. Am. Chem. Soc. 2013, 135, 13521-13530 10.1021/ja405997s
56. CRC Handbook of Chemistry and Physics, 77th ed.; CRC Press: Boca Raton, FL, 1996,-1997.
57. Pan, H.; Meng, X.; Qin, G. Phys. Chem. Chem. Phys. 2014, 16, 25442-25448 10.1039/C4CP03209H
58. Valdes, A.; Qu, Z.-W.; Kroes, G.-J.; Rossmeisl, J.; Nørskov, J. K. J. Phys. Chem. C 2008, 112, 9872-9879 10.1021/jp711929d
59. Henkelman, G.; Arnaldsson, A.; Jónsson, H. Comput. Mater. Sci. 2006, 36, 354-360 10.1016/j.commatsci.2005.04.010
60. Toroker, M. C.; Kanan, D. K.; Alidoust, N.; Isseroff, L. Y.; Liao, P.; Carter, E. A. Phys. Chem. Chem. Phys. 2011, 13, 16644-16654 10.1039/c1cp22128k
61. Toroker, M. C.; Carter, E. A. J. Mater. Chem. A 2013, 1, 2474-2484 10.1039/c2ta00816e
62. Pan, C. A.; Ma, T. P. Appl. Phys. Lett. 1980, 37, 714-716 10.1063/1.92055
63. Fu, L.; Liu, Y.; Hu, P. a.; Xiao, K.; Yu, G.; Zhu, D. Chem. Mater. 2003, 15, 4287-4291 10.1021/cm0343655
64. Chen, S.; Wang, L.-W. Chem. Mater. 2012, 24, 3659-3666 10.1021/cm302533s