Density function theoretical study of interaction of hydrogen with ceria

Physics Procedia

Volumn 2, Issue 3, 2009, Pages 673-676

  Chafi, Z ^a,b   Keghouche, N ^a   Minot, C ^b  

^a Universite Mentouri Constantine   (Algeria)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

Adsorption; Ceria; DFT; Hydrogen; Insertion; Oxide; VASP

Indexed keywords

BULK FORMING; CERIA; DENSITY FUNCTIONS; DFT; DFT-GGA; H ADSORPTION; H-BONDING; HYDROGEN ADSORPTION; HYDROGEN ATOMS; HYDROGEN INSERTION; HYDROGEN UPTAKE; HYDROXYL GROUPS; OH FORMATION; THEORETICAL STUDY;

CERIUM COMPOUNDS; HYDROGEN; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

GAS ADSORPTION;

EID: 73649131645     PISSN: 18753884     EISSN: 18753892     Source Type: Conference Proceeding    
DOI: 10.1016/j.phpro.2009.11.009     Document Type: Article

References (27)

1. Chafi Z., Keghouche N., and Minot C. Surface Science 601 (2007) 2323-2329
2. Taylor, and Catal K.C. Rev. Sci. Eng. 35 (1999) 457
3. Belton D.N., and Taylor K.C. Curr. Opin. Sol. State and Mater. Sci. 4 (1999) 97
4. Pfau A., and Schierbaum K.D. Surf. Sci. 321 (1994) 71
5. Goubin F., Rocquefelte X., Whangbo M.-H., Montardi Y., Brec R., and Jobic S. Chem. Mater. 16 (2004) 662
6. Loschen C., Carrasco J., Neyman K.M., and Illas F. Phys. Rev. B75 (2007) 035115
7. Andersson D.A., Simak S.I., Johansson B., Abrikosov I.A., and Skorodumova N.V. Phys. Rev. B75 (2007) 035109
8. Wrobel G., Lamonier C., Bennani A., D'Huysser A., and Aboukais A. J. Chem. Soc., Faraday Trans. 92 (1996) 2001
9. Bruce L.A., Hoang M., Hughes A.E., and Turney T.W. App. Catal. A134 (1996) 351
10. Perrichon V., Laachir A., Bergeret G., Fre ́ty R., Tournayan L., and Touret O.J. Chem. Soc., Faraday Trans. 90 (1994) 773
11. Padeste C., Cant N.W., and Trimm D.L. Catal. Lett. 18 (1993) 305
12. Lamonier C., Ponchel A., D'Huysser A., and Jalowiecki-Duhamel L. Catal. Today 50 (1999) 247
13. Chettibi S., Wojcieszak R., Boudjennad E.H., Belloni J., Bettehar M.M., and Keghouche N. Catal. Today 113 (2006) 157-165
14. Fierro J.L.G., Soria J., Sanz J., and Rojo J.-M. J. Solid State Chem. 66 (1987) 154
15. Fierro J.L.G., Mendioroz S.O., Olivan, and A A. J. Colloid Interface Sci. 107 (1985) 60
16. Bruce L.A., Hoang M., Hughes A.E., and Turney T.W. App. Catalysis A134 (1996) 351
17. Bernal S., Calvino J.J., Cifredo G.A., Gatica J.M., Pérez Omil J.A., and Pintado J.M. J. Chem. Soc., Faraday Trans. 89 (1993) 3499
18. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) 558
19. Kresse G., and Hafner J. Phys. Rev. B 48 (1993) 13115
20. Kresse G., and Hafner J. Phys. Rev. B 49 (1994) 14251
21. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
22. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B46 (1992) 671
23. Blöchl P.E. Phys. Rev. B50 (1994) 17953
24. Kresse G., and Joubert D. Phys. Rev. B59 (1999) 1758
25. Kümmerle E., and Heger G. J. Solid State Chem. 147 (1999) 485
26. Tasker P.W. J. Phys. C 12 (1979) 4977
27. Sohlberg K., Pantelides S.T., and Pennycook S.J. J. Am. Chem. Soc. 123 (2001) 6609-6611