Coverage dependence of the level alignment for methanol on TiO2(110)

Computational and Theoretical Chemistry

Volumn 1040-1041, Issue , 2014, Pages 259-265

  Migani, Annapaola ^a   Mowbray, Duncan J ^b,c  

^a CATALAN INSTITUTE OF NANOSCIENCE AND NANOTECHNOLOGY ICN2   (Spain)

^b UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^c Centro Joxe Mari Korta   (Spain)

Author keywords

HOMO; Level alignment; Photocatalysis; Two photon photoemission; Ultraviolet photoemission spectroscopy; Wet electron level

Indexed keywords

EID: 84903888798     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2014.03.007     Document Type: Article

References (44)

1. 2-new photochemical processes. Chem. Rev. 2006, 106:4428-4453.
2. 2 photocatalysis. Surf. Sci. Rep. 2011, 66:185-297.
3. Fujishima A., Honda K. Electrochemical photolysis of water at a semiconductor electrode. Nature 1972, 238:37-38.
4. 2 photocatalysis and related surface phenomena. Surf. Sci. Rep. 2008, 63:515-582.
5. Whitesides G.M., Crabtree G.W. Don't forget long-term fundamental research in energy. Science 2007, 315:796-798.
6. J. Hemminger, G. Crabtree, M. Kastner (Eds.), The Energy Challenges Report: New Science for a Secure and Sustainable Energy Future, Argonne National Laboratory, Argonne, Illinois, 2008.
7. Kawai T., Sakata T. Photocatalytic hydrogen production from liquid methanol and water. J. Chem. Soc., Chem. Commun. 1980, 694-695.
8. 2(441) surfaces. Surf. Sci. 1988, 193:33-46.
9. 2(110) and (100) surfaces. J. Vac. Sci. Tech. A 1998, 16:3034-3040.
10. 2(110) surface. J. Am. Chem. Soc. 2013, 135:5212-5219.
11. 2(110) surfaces. Surf. Sci. 2005, 593:32-37.
12. Li B., Zhao J., Onda K., Jordan K.D., Yang J., Petek H. Ultrafast interfacial proton-coupled electron transfer. Science 2006, 311:1436-1440.
13. 2(110) surface. Science 2005, 308:1154-1158.
14. 2(110). Chem. Sci. 2010, 1:575-580.
15. Zhou C., Ma Z., Ren Z., Wodtke A.M., Yang X. Surface photochemistry probed by two-photon photoemission spectroscopy. Energy Environ. Sci. 2012, 5:6833-6844.
16. 2(110). Chem. Rev. 2013, 113:4428-4455.
17. 2(110). J. Phys. Chem. C 2012, 116:25465-25469.
18. 2. J. Phys. Chem. Lett. 2011, 2:2707-2710.
19. 2(110). J. Am. Chem. Soc. 2012, 134:13366-13373.
20. 2(110). J. Am. Chem. Soc. 2013, 135:574-577.
21. 2(110). J. Am. Chem. Soc. 2013, 135:19039-19045.
22. 2(110). J. Am. Chem. Soc. 2013, 135:10206-10209.
23. Tan S., Feng H., Ji Y., Wang Y., Zhao J., Zhao A., Wang B., Luo Y., Yang J., Hou J.G. Observation of photocatalytic dissociation of water on terminal ti sites of TiO2(110)-1 1 surface. J. Am. Chem. Soc. 2012, 134:9978-9985.
24. 2(110). J. Am. Chem. Soc. 2013, 135:11429-11432.
25. Migani A., Mowbray D.J., Zhao J., Petek H., Rubio A. Quasiparticle level alignment for photocatalytic interfaces. J. Chem. Theor. Comp. 2014, 10.1021/ct500087v.
26. 2(110) surface. Phys. Rev. B 2009, 80:235416.
27. 2(110). Phys. Rev. B 2006, 73:195309.
28. Patrick C.E., Giustino F. Quantitative analysis of valence photoemission spectra and quasiparticle excitations at chromophore-semiconductor interfaces. Phys. Rev. Lett. 2012, 109:116801.
29. Freysoldt C., Rinke P., Scheffler M. Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films. Phys. Rev. Lett. 2009, 103:056803.
30. Neaton J.B., Hybertsen M.S., Louie S.G. Renormalization of molecular electronic levels at metal-molecule interfaces. Phys. Rev. Lett. 2006, 97:216405.
31. Garcia-Lastra J.M., Rostgaard C., Rubio A., Thygesen K.S. Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces. Phys. Rev. B 2009, 80:245427.
32. Hedin L. New method for calculating the one-particle Green's function with application to the electron-gas problem. Phys. Rev. 1965, 139:A796-A823.
33. Onida G., Reining L., Rubio A. Electronic excitations: density-functional versus many-body Green's-function approaches. Rev. Mod. Phys. 2002, 74:601-659.
34. Shishkin M., Kresse G. Implementation and performance of the frequency-dependent GW method within the PAW framework. Phys. Rev. B 2006, 74:035101.
35. Kresse G., Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, 59:1758.
36. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865.
37. Kresse G., Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54:11169.
38. 2. Phys. Rev. B 2010, 82:085203.
39. 2 crystalline phases. Phys. Rev. B 2010, 82:045207.
40. Burdett J.K., Hughbanks T., Miller G.J., Richardson J.W., Smith J.V. Structural-electronic relationships in inorganic solids: powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295K. J. Am. Chem. Soc. 1987, 109:3639-3646.
41. Mowbray D.J., Martínez J.I., Calle-Vallejo F., Rossmeisl J., Thygesen K.S., Jacobsen K.W., Nørskov J.K. Trends in metal oxide stability for nanorods, nanotubes, and surfaces. J. Phys. Chem. C 2011, 115:2244-2252.
42. Marques M.A.L., Vidal J., Oliveira M.J.T., Reining L., Botti S. Density-based mixing parameter for hybrid functionals. Phys. Rev. B 2011, 83:035119.
43. Garcia-Lastra J.M., Thygesen K.S. Renormalization of optical excitations in molecules near a metal surface. Phys. Rev. Lett. 2011, 106:187402.
44. G0W0-BSE approach applied to benzene on graphene and metallic substrates. Phys. Rev. B 2013, 88:235437.