Energetics of the water-gas-shift reaction on the active sites of the industrially used Cu/ZnO/Al2O3 catalyst

Catalysis Letters

Volumn 144, Issue 11, 2014, Pages 1973-1977

  Studt, Felix ^a,b   Behrens, Malte ^c   Abild Pedersen, Frank ^a,b  

^a SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^b Stanford University   (United States)

^c UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

Copper; Density functional theory calculations; Methanol synthesis; Reaction mechanism; Van der Waals

Indexed keywords

CATALYST ACTIVITY; CHEMICAL SHIFT; COPPER; DENSITY FUNCTIONAL THEORY; SYNTHESIS (CHEMICAL); SYNTHESIS GAS MANUFACTURE; VAN DER WAALS FORCES; ZINC;

ACTIVE SITE; ENERGY PROFILE; METHANOL SYNTHESIS; MOST LIKELY; RATE-LIMITING STEPS; REACTION MECHANISM; VAN DER WAALS; WATER-GAS-SHIFT REACTIONS;

WATER GAS SHIFT;

EID: 84911489306     PISSN: 1011372X     EISSN: 1572879X     Source Type: Journal    
DOI: 10.1007/s10562-014-1363-9     Document Type: Article

References (43)

1. Hinrichsen KO, Kochloefl K, Muhler M (2008) In: Ertl G, Knözinger H, Schüth F, Weitkamp J (eds) Handbook of heterogeneous catalysis. Wiley, Weinheim
2. Ratnasamy C, Wagner JP (2009) Catal Rev Sci Eng 51:325
3. Ovesen CV, Stoltze P, Nørskov JK, Campbell CT (1992) J Catal 134:445
4. Ovesen CV, Clausen BS, Hammershøi BS, Steffensen G, Askgaard T, Chorkendorff I, Nørskov JK, Rasmussen PB, Stoltze P, Taylor P (1996) J Catal 158:170
5. Hansen JB, Nielsen PEH (2008) In: Ertl G, Knözinger H, Schüth F, Weitkamp J (eds) Handbook of heterogeneous catalysis. Wiley, Weinheim
6. Lee S (2007) In: Lee S, Speight JG, Loyalka SK (eds) Handbook of alternative fuel technologies. CRC Press, Boca Raton
7. Tang QL, Chen ZX, He X (2009) Surf Sci 603:2138
8. Lin CH, Chen CL, Wang JH (2011) J Phys Chem C 115:18582
9. Huang SC, Lin CH, Wang JH (2010) J Phys Chem C 114:9826
10. Gokhale AA, Dumesic JA, Mavrikakis M (2008) J Am Chem Soc 130:1402
11. Liu P, Rodriguez JA (2007) J Chem Phys 126:164705
12. Fajín JLC, Cordeiro MNDS, Illas F, Gomes JRB (2009) J Catal 268:131
13. Wang GC, Nakamura J (2010) J Phys Chem Lett 1:3053
14. Yoshihara J, Campbell CT (1996) J Catal 161:776
15. Campbell CT, Daube KA (1987) J Catal 104:109
16. Nakamura J, Campbell JM, Campbell CT (1990) J Chem Soc, Faraday Trans 86:2725
17. Chen CS, Lin JH, Lai TW, Liu BH (2009) J Catal 263:155
18. Chen CS, Lai TW, Chen CC (2010) J Catal 273:18
19. Perdew JP, Wang Y (1992) Phys Rev B 45:13244
20. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865
21. Zhang Y, Yang W (1998) Phys Rev Lett 80:890
22. Fajín JLC, Illas F, Gomes JRB (2009) J Chem Phys 130:224702
23. Wellendorff J, Lundgaard KT, Møgelhøj A, Petzold V, Landis DD, Nørskov JK, Bligaard T, Jacobsen KW (2012) Phys Rev B 85:235149
24. Studt F, Abild-Pedersen F, Varley JB, Nørskov JK (2013) Catal Lett 143:71
25. Studt F, Behrens M, Kunkes EL, Thomas N, Zander S, Tarasov A, Schumann J, Varley JB, Abild-Pedersen F, Nørskov JK, Schlögl R (2014) submitted
26. Rhodes C, Hutchings GJ, Ward AM (1995) Catal Today 23:43
27. Cämara AL, Chansai S, Hardacre C, Martínez-Arias A (2014) Int J Hydr Ener 39:4095
28. Barrio L, Estrella M, Zhou G, Wen W, Hanson JC, Hungria AB, Hornés A, Férnadez-García M, Martínez-Arias A, Rodriguez JA (2010) J Phys Chem C 114:3580
29. Wang X, Rodriguez JA, Hanson JC, Gamarra D, Martínez-Arias A, Fernández-García M (2006) J Phys Chem B 110:428
30. Yang Y, Mims CA, Disselkamp RS, Kwak JH, Peden CHF, Campbell CT (2010) J Phys Chem C 114:17205
31. Behrens M, Studt F, Kasatkin I, Kühl S, Hävecker M, Abild-Pedersen F, Zander S, Girgsdies F, Kurr P, Kniep BL, Tovar M, Fischer RW, Nørskov JK, Schlögl R (2012) Science 336:893
32. Kuld S, Conradsen C, Moses PG, Chorkendorff I, Sehested J (2014) Angew Chem Int Ed 53:5941
33. Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M et al (2009) J Phys: Condens Matter 21:395502
34. Bahn SR, Jacobsen KW (2002) Comput Sci Eng 4:56
35. Peterson AA, Abild-Pedersen F, Studt F, Rossmeisl J, Nørskov JK (2010) Energy Environ Sci 3:1311
36. Koryabkina NA, Phatak AA, Ruettinger WF, Farrauto RJ, Ribeiro FH (2003) J Catal 217:233
37. Saito M, Wu J, Tomoda K, Takahara I, Murata K (2002) Catal Lett 83:1
38. Fujitani T, Nakamura I, Uchijima T, Nakamura J (1997) Surf Sci 383:285
39. Rodriguez JA, Liu P, Wang X, Wen W, Hanson J, Hrbek J, Pérez M, Evans J (2009) Catal Today 143:45
40. Rodriguez JA, Liu P, Hrbek J, Evans J, Pérez M (2007) Angew Chem Int Ed 46:1329
41. Senanayake SD, Stacchiola D, Rodriguez JA (2013) Acc Chem Res 46:1702
42. Yang Y, Mims CA, Mei DH, Peden CHF, Campbell CT (2013) J Catal 298:10
43. Monkhorst HJ, Pack JD (1976) Phys Rev B 13:5188