Structure of the NiFe2O4(001) surface in contact with gaseous O2 and water vapor

Surface Science

Volumn 640, Issue , 2015, Pages 73-79

  Shi, Xiao ^a   Li, Ye Fei ^a,b   Bernasek, Steve L ^a   Selloni, Annabella ^a  

^a PRINCETON UNIVERSITY   (United States)

^b FUDAN UNIVERSITY   (China)

Author keywords

DFT calculations; Oxygen vacancies; Water adsorption

Indexed keywords

CATALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; OXYGEN;

CATALYTIC REACTIONS; COULOMB REPULSIONS; DFT CALCULATION; HIGH TEMPERATURE; HUMID ENVIRONMENT; SURFACE OXYGEN VACANCIES; TECHNOLOGICAL APPLICATIONS; WATER ADSORPTION;

OXYGEN VACANCIES;

EID: 84946496657     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2015.03.012     Document Type: Article

References (28)

1. V.A.M. Brabers Chapter 3 progress in spinel ferrite, research 8 1995 189
2. D.-H. Han, H.-L. Luo, and Z. Yang J. Magn. Magn. Mater. 161 1996 376
3. C.H. Cunningham, T. Arai, P.C. Yang, M.V. McConnell, J.M. Pauly, and S.M. Conolly Magn. Reson. Med. 53 2005 999
4. D.C. Worledge, and T.H. Geballe J. Appl. Phys. 88 2000 5277
5. G. Hu, and Y. Suzuki Phys. Rev. Lett. 89 2002
6. D. Hong, Y. Yamada, T. Nagatomi, Y. Takai, and S. Fukuzumi J. Am. Chem. Soc. 134 2012 19572
7. G.K. Reddy, K. Gunasekera, P. Boolchand, J. Dong, and P.G. Smirniotis J. Phys. Chem. C 115 2011 7586
8. C. Zhou, Q. Zhang, L. Chen, B. Han, G. Ni, J. Wu, D. Garg, and H. Cheng J. Phys. Chem. C 114 2010 21405
9. Q.-C. Sun, H. Sims, D. Mazumdar, J.X. Ma, B.S. Holinsworth, K.R. O'Neal, G. Kim, W.H. Butler, A. Gupta, and J.L. Musfeldt Phys. Rev. B 86 2012
10. V. Šepelák, D. Baabe, D. Mienert, D. Schultze, F. Krumeich, F.J. Litterst, and K.D. Becker J. Magn. Magn. Mater. 257 2003 377
11. U. Luders, M. Bibes, J.F. Bobo, and J. Fontcuberta Appl. Phys. A 80 2004 427
12. C. Klewe, M. Meinert, A. Boehnke, K. Kuepper, E. Arenholz, A. Gupta, J.M. Schmalhorst, T. Kuschel, and G. Reiss J. Appl. Phys. 115 2014 123903
13. P.V. Kumar, M.P. Short, S. Yip, B. Yildiz, and J.C. Grossman J. Phys. Chem. C 117 2013 5678
14. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, and R.M. Wentzcovitch J. Phys. Condens. Matter 21 2009
15. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
16. M. Cococcioni, and S. de Gironcoli Phys. Rev. B 71 2005
17. D. Vanderbilt Phys. Rev. B 41 1990 7892
18. J. Chen, and A. Selloni Phys. Rev. B 85 2012 085306
19. N. Mulakaluri, R. Pentcheva, and M. Scheffler J. Phys. Chem. C 114 2010 11148
20. N. Mulakaluri, R. Pentcheva, M. Wieland, W. Moritz, and M. Scheffler Phys. Rev. Lett. 103 2009 176102
21. K. Reuter, and M. Scheffler Phys. Rev. B 68 2003 045407
22. V.G. Ivanov, M.V. Abrashev, M.N. Iliev, M.M. Gospodinov, J. Meen, and M.I. Aroyo Phys. Rev. B 82 2010
23. O. Madelung, U. Rössler, and M. Schulz Springer Mater. 26 1991 2621
24. H. Perron, T. Mellier, C. Domain, J. Roques, E. Simoni, R. Drot, and H. Catalette J. Phys. Condens. Matter 19 2007 346219
25. P.H.L. Sit, R. Car, M.H. Cohen, and A. Selloni Inorg. Chem. 50 2011 10259
26. E.W. McFarland, and H. Metiu Chem. Rev. 113 2013 4391
27. J. Chen, X. Wu, and A. Selloni Phys. Rev. B 83 2011 245204
28. N. Mulakaluri, R. Pentcheva, M. Wieland, W. Moritz, and M. Scheffler Phys. Rev. Lett. 103 2009