A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts

Theoretical Chemistry Accounts

Volumn 134, Issue 2, 2015, Pages

  Lian, Xin ^a   Guo, Wenlong ^a   Shu, Jiancheng ^a   Zhang, Xingran ^a   Liu, Zuohua ^a   Zhang, Yunhuai ^a   Liu, Renlong ^a  

^a CHONGQING UNIVERSITY   (China)

Author keywords

Bimetallic clusters; Catalysis; Water gas shift reaction

Indexed keywords

EID: 84922363829     PISSN: 1432881X     EISSN: 14322234     Source Type: Journal    
DOI: 10.1007/s00214-015-1624-8     Document Type: Article

References (48)

1. Lin CH, Chen CL, Wang JH (2011) Mechanistic studies of water–gas-shift reaction on transition metals. J Phys Chem C 115:18582–18588
2. 2 and CO hydrogenation. ACS Catal 1:365–384
3. Askgaard TS, Norskov JK, Ovesen CV, Stoltze P (1995) A kinetic model of methanol synthesis. J Catal 156:229–242
4. 3. Part 1: the reaction network. Appl Catal A 179:21–29
5. Cortright RD, Davda RR, Dumesic JA (2002) Hydrogen from catalytic reforming of biomass-derived hydrocarbons in liquid water. Nature 418:964–967
6. 2 production. Science 300:2075–2077
7. Kandoi S, Greeley J, Simonetti D, Shabaker J, Dumesic JA, Mavrikakis M (2011) Reaction kinetics of ethylene glycol reforming over platinum in the vapor versus aqueous phases. J Phys Chem C 115:961–971
8. Lee JH, Trimm DL (1995) Catalytic combustion of methane. Fuel Process Technol 42:339–359
9. Idakiev V, Tabakova T, Yuan ZY, Su BL (2004) Gold catalysts supported on mesoporous titania for low-temperature water–gas shift reaction. Appl Catal A 270:135–140
10. 2 catalysts: complex interaction between metallic copper and oxygen vacancies of ceria. J Phys Chem B 110:428–434
11. 2 (111) and ZnO (0001): intrinsic activity and importance of support interactions. Angew Chem 119:1351–1354
12. van der Laan GP, Beenackers AACM (2000) Intrinsic kinetics of the gas–solid Fischer–Tropsch and water gas shift reactions over a precipitated iron catalyst. Appl Catal A 193:39–53
13. Natesakhawat S, Wang XQ, Zhang LZ, Ozkan US (2006) Development of chromium-free iron-based catalysts for high-temperature water–gas shift reaction. J Mol Catal A 260:82–94
14. Mhadeshwar AB, Vlachos DG (2005) Is the water–gas shift reaction on Pt simple? computer-aided microkinetic model reduction, lumped rate expression, and rate-determining step. Catal Today 105:162–172
15. Kušar H, Hočevar S, Levec J (2006) Kinetics of the water–gas shift reaction over nanostructured copper–ceria catalysts. Appl Catal B 63:194–200
16. Schumacher N, Boisena A, Dahl S, Gokhale AA, Kandoi S, Grabowc LC, Dumesic JA, Mavrikakis M, Chorkendorff I (2005) Trends in low-temperature water–gas shift reactivity on transition metals. J Catal 229:265–275
17. 2(1 1 1) surface. Chem Phys 348:161–168
18. Wang TF, Porosoff MD, Chen JG (2014) Effects of oxide supports on the water–gas shift reaction over Pt–Ni bimetallic catalysts: activity and methanation inhibition. Catal Today 233:61–69
19. 2 catalyst for water gas shift reaction: a mechanistic and kinetic study. Appl Catal B: Environ 80:129–140
20. 2 using density functional theory. Surf Sci 602:2828–2834
21. Castaño MG, Reina TR, Ivanova S, Centeno MA, Odriozola JA (2014) Pt vs. Au in water–gas shift reaction. J Catal 314:1–9
22. 2-supported Pt, Ru, and Pt–Ru alloy catalysts for the water–gas shift reaction: active phases and reaction intermediates. J Catal 291:117–126
23. Vignatti C, Avila MS, Apesteguía CR, Garetto TF (2010) Catalytic and DRIFTS study of the WGS reaction on Pt-based catalysts. Int J Hydrog Energy 35:7302–7312
24. Wu SK, Lin RJ, Jang S, Chen HL, Wang SM, Li FY (2014) Theoretical investigation of the mechanism of the water–gas shift reaction on Cobalt@Gold core-shell nanocluster. J Phys Chem C 118:298–309
25. Lin RJ, Chen HL, Ju SP, Li FY, Chen HT (2012) Quantum-chemical calculations on the mechanism of the water–gas shift reaction on nanosized gold cluster. J Phys Chem C 116:336–342
26. Knudsen J, Nilekar AU, Vang RT, Schnadt J, Kunkes EL, Dumesic JA, Mavrikakis M, Besenbacher F (2007) A Cu/Pt near-surface alloy for water–gas shift catalysis. J Am Chem Soc 129:6485–6490
27. Carrasquillo-Flores R, Gallo JMR, Hahn K, Dumesic JA, Mavrikakis M (2013) Density functional theory and reaction kinetics studies of the water–gas shift reaction on Pt–Re catalysts. Chem Cat Chem 5:3690–3699
28. Mohamed MM, Khairou KS (2011) Fabrication and characterization of bimetallic Pt–Au nanowires supported on FSM-16 and their catalytic activities toward water–gas shift reaction. J Colloid Interface Sci 354:100–108
29. 3 catalysts. Turk J Chem 33:249–256
30. 2 mixed oxides as water–gas shift catalysts. Catal Today 99:257–262
31. Zeinalipour-Yazdi CD, Efstathiou AM (2008) Preadsorbed water-promoted mechanism of the water–gas shift reaction. J Phys Chem C 112:19030–19039
32. Tabakova T, Boccuzzi F, Manzoli M, Sobczak JW, Idakiev V, Andreeva D (2006) A comparative study of nanosized IB/ceria catalysts for low-temperature water–gas shift reaction. Appl Catal A 298:127–143
33. 2, in relation to reactant-promoted mechanism. J Catal 136:493–503
34. 2. J Catal 141:71–81
35. Grabow LC, Gokhale AA, Evans ST, Dumesic JA, Mavrikakis M (2008) Mechanism of the water gas shift reaction on Pt: first principles, experiments, and microkinetic modeling. J Phys Chem C 112:4608–4617
36. Kinch RT, Cabrera CR, Ishikawa Y (2009) A density-functional theory study of the water–gas shift mechanism on Pt/ceria (111). J Phys Chem C 113:9239–9250
37. + in the gas phase and over real catalysts. J Phys Chem B 101:5772–5773
38. Wang YY, Zhang DJ, Zhu RX, Zhang CQ, Liu CB (2009) A density functional theory study of the water–gas shift reaction promoted by neutral, anionic, and cationic gold dimers. J Phys Chem C 113:6215–6220
39. 3M (M = Pt, Ni, Mo, Ru, Pd, Rh) clusters for CO oxidation. Comp Mater Sci 96:237–245
40. n (m + n = 4) clusters: catalytic mechanism, active component, and the configuration of ideal catalysts. J Phys Chem C 114:14076–14082
41. 4 cluster. Phys Chem Chem Phys 12:614–620
42. Liu P, Rodriguez JA (2007) Water–gas-shift reaction on metal nanoparticles and surfaces. J Chem Phys. 126:164705–164712
43. Gaussian 09, Revision B.01, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Keith T, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2010) Gaussian Inc., Wallingford
44. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic-behavior. Phys Rev A 38:3098–3100
45. Lee CT, Yang WT, Parr RG (1988) Development of the Colle-salvetti correlation-energy formula into a functional of the electron-density. Phys Rev B 37:785–789
46. Becke AD (1993) Density-functional thermochemistry. 3. The role of exact exchange. J Chem Phys 98:5648–5652
47. Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. J Chem Phys 82:270–283
48. Raghavachari K, Binkley JS, Seeger R, Pople JA (1980) Selfconsistent molecular orbital methods. XX. A basis set for correlated wave functions. J Chem Phys 72:650–654