Energetics and lateral effects of CH2ClF adsorbed on anatase TiO2 (101) surface

Journal of Physical Chemistry C

Volumn 115, Issue 48, 2011, Pages 23908-23912

  Scaranto, Jessica ^a,b   Giorgianni, Santi ^a  

^a CA' FOSCARI UNIVERSITY OF VENICE   (Italy)

^b Wisconsin Electric Machines and Power Electronics Consortium   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACID BASE INTERACTION; ADSORBATE-SUBSTRATE INTERACTIONS; ADSORBED MOLECULES; ANATASE TIO; CL ATOMS; DISTORTION ENERGY; LATERAL-EFFECT; NEIGHBORING MOLECULES; SURFACE COVERAGES; TIO; TWO DIRECTIONS;

ADSORPTION; MOLECULES; TITANIUM DIOXIDE;

BINDING ENERGY;

EID: 82555196493     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp208123e     Document Type: Article

References (19)

1. Paz, Y. Appl. Catal. B: Environ. 2010, 99, 448-460
2. Carneiro, J. T.; Savenije, T. J.; Moulijn, J. A.; Mul, G. J. Chem. Phys. C 2011, 115, 2211-2217
3. Hossain, F. M.; Evteev, A. V.; Belova, I. V.; Nowotny, J.; Murch, G. E. Comput. Mater. Sci. 2010, 48, 854-858
4. Carneiro, J. T.; Savenije, T. J.; Moulijn, J. A.; Mul, G. J. Chem. Phys. C 2010, 114, 327-332
5. Akpan, U. G.; Hameed, B. H. Appl. Catal., A 2010, 375, 1-11 and references therein
6. Scaranto, J.; Giorgianni, S. J. At. Mol. Sci. 2010, 1, 93-102
7. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; DArco, P.; Llunell, M. CRYSTAL06 Users Manual; University of Torino: Torino, 2006.
8. Mallia, G.; Orlando, R.; Llunell, M.; Dovesi, R. In Computational materials science; Catlow, R.; Kotomin, E. A., Eds.; NATO Science Series III; IOS Press: Amsterdam, 2003; Vol 187, pp 102-121.
9. Corà, F.; Alfredsson, M.; Mallia, G.; Middlemiss, D. S.; Mackrodt, W. C.; Dovesi, R.; Orlando, R. In Principles and Applications of Density Functional Theory in Inorganic Chemistry II; Kaltsoyannis, N.; McGrady, J. E., Eds.; Structure and Bonding, 113; Springer: Berlin and Heidelberg, 2004, pp 171-232.
10. Muscat, J. PhD Thesis, University of Manchester, Manchester, U.K., 1999.
11. Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654-3665
12. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-228
13. Scaranto, J.; Stoppa, P.; Pietropolli Charmet, A.; Giorgianni, S. Mol. Phys. 2009, 107, 237-244
14. Scaranto, J.; Mallia, G.; Harrison, N. M. Comput. Mater. Sci. 2011, 50, 2080-2086
15. Scaranto, J.; Giorgianni, S. J. Phys. Chem. C 2007, 111, 11039-11044
16. Scaranto, J.; Giorgianni, S. J. Mol. Struct.: THEOCHEM 2008, 858, 72-76
17. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566
18. Blanco, S.; Lesarri, A.; Lopez, J. C.; Alonso, J. L.; Guarnieri, A. J. Mol. Spectrosc. 1995, 174, 397-416
19. Momma, K.; Izumi, F. J. Appl. Crystallogr. 2008, 41, 653-658