Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study

Journal of Molecular Modeling

Volumn 19, Issue 7, 2013, Pages 2885-2891

  Cerón, María Luisa ^a,b   Herrera, Barbara ^b   Araya, Paulo ^a   Gracia, Francisco ^a   Toro Labbé, Alejandro ^b  

^a CIMAT   (Chile)

^b PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE   (Chile)

Author keywords

DFT; Dual index; Zirconia

Indexed keywords

WATER; ZIRCONIUM OXIDE;

CHEMICAL REACTION; CHEMICAL STRUCTURE; CONFERENCE PAPER; DESORPTION; ELECTRICITY; ENERGY TRANSFER; GAS; GAS FLOW; GEOMETRY; PRIORITY JOURNAL; THEORETICAL STUDY; WATER GAS SHIFT REACTION;

GASES; MODELS, THEORETICAL; WATER; ZIRCONIUM;

EID: 84879782876     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1706-7     Document Type: Conference Paper

References (34)

1. Rhodes MD, Bell AT (2005) J Catal 233:198-209
2. Shukla S, Seal S, Vij R, Rahman Z (2002) Nano Lett 2(9):989
3. Sloczynski J, Grabowski R, Kozlowska A, Olszewski P, Stoch J, Skrzypek J, Lachowska M (2004) App Catal A General 278(1):11
4. Tsoncheva T, Ivanova L, Paneva D, Mitov I, Minchev C, Froeba M (2009) Microporous Mesoporous Mater 120:389
5. Águila G, Guerrero S, Araya P (2008) Catal Comm 9:2550-2554
6. Aguila G, Guerrero S, Araya P (2008) Catal Comm 9:2550
7. Pokrovski K, Jung KT, Bell AT (2001) Langmuir 17:4297-4303
8. Rhodes MD, Pokrovski KA, Bell AT (2005) J Catal 233:210-220
9. Hertl W (1989) Langmuir 5:96-100
10. Korhonen ST, Calatayud M, Krause OI (2009) J Phys Chem C 112:16096-16102
11. Walter EJ, Lewis SP, and Rappe AM (2001) Surf Sci p. 44
12. Khaliullin RZ, Bell AT (2002) J Phys Chem B 106:7832
13. Foschini C, Treu O, Juiz SA, Souza AG, Oliveira JBL, Longo E, Leite ER, Paskocimas CA, Varela JA (2004) J Mat Sci 39:1935
14. Mantz YA, Gemmen RS (2010) J Phys Chem C 114:8014
15. Milman V, Perlov A, Refson K, Clark SJ, Gavartin J, Winkler B (2009) J Phys Condens Matter 21:485404
16. Herrera B, Gracia F, Araya P, Toro-Labbé A (2009) J Mol Model 15:405
17. Parr RG, Yang W (1989) Density Functional Theory of Atoms and Molecules. Oxford University Press, New York
18. Parr RG, Yang W (1995) Annu Rev Phys Chem 46:701
19. Parr RG, Pearson RG (1983) J Am Chem Soc 105:7512
20. Jorgensen CK, Electronegativy. In: K.D Sen (ed) Structure and Bonding: chemical hardness. Berly, Germany
21. Sanderson R (1955) Sciencie 122:207
22. Gutiérrez-Oliva S, Jaque P, Toro-Labbé A (2000) J Phys Chem A 104:8955
23. Herrera B, Toro-Labbé A, Gracia F, Araya P (2009) J Mol Model 15:405
24. Howard CJ, Hill RJ, Riechert BE (1998) Acta Crystallogr B 44:116
25. Geelings P, De Proft F, Langenaeker W (2003) Chem Rev 103:1793
26. Janak JF (1978) Phys Rev B 18:7165
27. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision C.02. Gaussian, Inc, Wallingford
28. Hay PJ, Wadt WR (1985) J Chem Phys 82:270
29. Hay PJ, Wadt WR (1985) J Chem Phys 82:284
30. Hay PJ, Wadt WR (1985) J Chem Phys 82:299
31. Terki R, Bertrand J, Aourag H, Coddet C (2006) Mat Sci Semicond Proc 9:1006
32. Korhonen ST, Calatayud M, Krause OI (2008) J Phys Chem C 112:6469
33. Jung KT, Bell AT (2000) J Mol Catal 163:27
34. Bachiller-Baeza B, Rodriguez-Ramos I, Guerrero-Ruiz A (1998) Langmuir 14:3556