Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0 0 0 1)

Journal of Catalysis

Volumn 309, Issue , 2014, Pages 397-407

  Medford, Andrew J ^a,b,c,d   Sehested, Jens ^d   Rossmeisl, Jan ^c   Chorkendorff, Ib ^c   Studt, Felix ^b   Nørskov, Jens K ^a,b   Moses, Poul Georg ^d  

^a Stanford University   (United States)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^c TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^d HALDOR TOPSØE A S   (Denmark)

Author keywords

Catalysis; DFT; Kinetics; MeOH; Phase diagram; Zinc oxide

Indexed keywords

ACTIVATION BARRIERS; DFT; KINETIC MODELING; MEOH; METHANOL SYNTHESIS; MICRO-KINETIC ANALYSIS; TEMPERATURE AND PRESSURES; WATER-GAS SHIFT REACTION (WGS);

BINDING ENERGY; CARBON DIOXIDE; CATALYSIS; DENSITY FUNCTIONAL THEORY; ENZYME KINETICS; KINETIC PARAMETERS; KINETIC THEORY; MEATS; PHASE DIAGRAMS; REACTION INTERMEDIATES; SULFUR COMPOUNDS; THERMOCHEMISTRY; VAN DER WAALS FORCES; ZINC OXIDE;

SYNTHESIS GAS MANUFACTURE;

EID: 84888103199     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2013.10.015     Document Type: Article

References (63)

1. K.C. Waugh Methanol synthesis Catalysis Letters 142 10 2012 1153 1166 10.1007/s10562-012-0905-2
2. E. Fiedler, G. Grossman, D.B. Kersebohm, G. Weiss, and C. Witte Methanol Ullman's Encyclopedia of Industrial Chemistry 2000 Wiley-VCH Verlag GmbH & Co. KGaA 26 46 http://dx.doi.org/10.1002/14356007.a16-465.pub2
3. 2 Industrial & Engineering Chemistry Research 42 25 2003 6518 6530 10.1021/ie020979s
4. G. Natta Synthesis of methanol P.H. Emmett, Catalysis vol. 3 1955 Reinhold New York 349 409
5. K.C. Waugh Methanol synthesis Catalysis Today 15 1992 51 75
6. E. Solomon, P. Jones, and J. May Electronic structures of active sites on metal oxide surfaces: definition of the copper-zinc oxide methanol synthesis catalyst by photoelectron spectroscopy Chemical Reviews 93 1993 2623 2644
7. 2 catalyst Catalysis Letters 49 1997 175 179
8. Y. Choi, K. Futagami, T. Fujitani, and J. Nakamura The role of ZnO in Cu/ZnO methanol synthesis catalysts morphology effect or active site model? Applied Catalysis A: General 208 1-2 2001 163 167 10.1016/S0926-860X(00)00712-2
9. J. Nakamura, Y. Choi, and T. Fujitani On the issue of the active site and the role of ZnO in Cu/ZnO methanol synthesis catalysts Topics in Catalysis 22 3-4 2003 277
10. M. Behrens, F. Studt, I. Kasatkin, S. Kühl, M. Hävecker, F. Abild-pedersen, S. Zander, F. Girgsdies, P. Kurr, B.-l. Kniep, M. Tovar, R.W. Fischer, J.K. Nørskov, and R. Schlögl The active site of methanol synthesis over Cu/ZnO/Al203 industrial catalysts Science 759 May 2012 893 897
11. 2 on Cu(1 0 0) Surface Science 318 1994 267 280
12. J. Yoshihara, and C. Campbell Methanol synthesis and reverse water gas shift kinetics over Cu (1 1 0) model catalysts: structural sensitivity Journal of Catalysis 782 0240 1996 776 782
13. H. Nakano, I. Nakamura, T. Fujitani, and J. Nakamura Structure-dependent kinetics for synthesis and decomposition of formate species over Cu(1 1 1) and Cu(1 1 0) model catalysts The Journal of Physical Chemistry B 105 7 2001 1355 1365 10.1021/jp002644z
14. 2 Angewandte Chemie 44 18 2005 2790 2794 10.1002/anie.200462374
15. 2 and CO hydrogenation ACS Catalysis 1 4 2011 365 384 10.1021/cs200055d
16. J. Enkovaara, C. Rostgaard, J.J. Mortensen, J. Chen, M. Duak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, H.A. Hansen, H.H. Kristoffersen, M. Kuisma, A.H. Larsen, L. Lehtovaara, M. Ljungberg, O. Lopez-Acevedo, P.G. Moses, J. Ojanen, T. Olsen, V. Petzold, N.a. Romero, J. Stausholm-Møller, M. Strange, G.A. Tritsaris, M. Vanin, M. Walter, B. Hammer, H. Häkkinen, G.K.H. Madsen, R.M. Nieminen, J.K. Nørskov, M. Puska, T.T. Rantala, J. Schiøtz, K.S. Thygesen, and K.W. Jacobsen Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method Journal of Physics: Condensed Matter 22 25 2010 253202 10.1088/0953-8984/22/25/253202
17. B. Hammer, L. Hansen, and J.K. Nørskov Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Physical Review B 59 11 1999 7413 7421 10.1103/PhysRevB.59.7413
18. J. Wellendorff, K.T. Lundgaard, A. Møgelhøj, V. Petzold, D.D. Landis, J.K. Nørskov, T. Bligaard, and K.W. Jacobsen Density functionals for surface science: exchange-correlation model development with Bayesian error estimation Physical Review B 85 23 2012 235149 10.1103/PhysRevB.85.235149
19. H.J. Monkhorst, and J.D. Pack Special points for Brillouin-zone integrations Physical Review B 13 12 1976 5188 5192
20. L. Bengtsson Dipole correction for surface supercell calculations Physical Review B 59 19 1999 12301 12304 10.1103/PhysRevB.59.12301
21. B. Meyer, and D. Marx Density-functional study of the structure and stability of ZnO surfaces Physical Review B 67 3 2003 035403 10.1103/PhysRevB.67.035403
22. C. Woll The chemistry and physics of zinc oxide surfaces Progress in Surface Science 82 2-3 2007 55 120 10.1016/j.progsurf.2006.12.002
23. J. Kiss, J. Frenzel, N.N. Nair, B. Meyer, and D. Marx Methanol synthesis on ZnO(0 0 0 1). III. Free energy landscapes, reaction pathways, and mechanistic insights The Journal of Chemical Physics 134 6 2011 064710 10.1063/1.3541826
24. S.R. Bahn, and K.W. Jacobsen An object-oriented scripting interface to a legacy electronic structure code Computing in Science & Engineering 4 2002 56 66
25. K. Chuasiripattana, O. Warschkow, B. Delley, and C. Stampfl Reaction intermediates of methanol synthesis and the water gas-shift reaction on the ZnO(0 0 0 01) surface Surface Science 604 19-20 2010 1742 1751 10.1016/j.susc.2010.06.025
26. Y. Zhao, R. Rousseau, J. Li, and D. Mei Theoretical study of syngas hydrogenation to methanol on the polar Zn-terminated ZnO (0 0 0 1) surface The Journal of Physical 116 2012 15952 15961
27. 2 hydrogenation to methanol calculated using the BEEF-vdW functional Catalysis Letters 143 1 2012 71 73 10.1007/s10562-012-0947-5
28. A.a. Peterson, F. Abild-Pedersen, F. Studt, J. Rossmeisl, and J.K. Nørskov How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels Energy & Environmental Science 3 9 2010 1311 10.1039/c0ee00071j
29. G.K. Smith, S. Lin, W. Lai, A. Datye, D. Xie, and H. Guo Initial steps in methanol steam reforming on PdZn and ZnO surfaces: density functional theory studies Surface Science 605 7-8 2011 750 759 10.1016/j.susc.2011.01.014
30. 2C for higher alcohols synthesis Catalysis Today 158 3-4 2010 241 245 10.1016/j.cattod.2010.03.079
31. A.J. Medford, A.C. Lausche, F. Abild-Pedersen, B. Temel, N.C. Schjødt, J.K. Nørskov, F. Studt, Activity and selectivity trends in synthesis gas conversion to higher alcohols, Topics in Catalysis, (2013), in press. http://dx.doi.org/10.1007/s11244-013-0169-0.
32. A.J. Medford, Micro-kinetics module (revision 18) (2013-).
33. C.H. Shomate A method for evaluating and correlating thermodynamic data Journal of Physical Chemistry 58 4 1954 368 372 10.1021/j150514a018
34. NIST Computational Chemistry Comparison and Benchmark Database, in: R.D.I. Johnson (Ed.), NIST Standard Reference Database Number 101, release 15 Edition, 2011.
35. A.C. Lausche, A.J. Medford, T.S. Khan, T. Bligaard, F. Abild-Pedersen, J.K. Nørskov, F. Studt, On the effect of coverage dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces, Journal of Catalysis, 307 (2013) 275-282. http://dx.doi.org/10.1016/j. jcat.2013.08.002.
36. E. Jones, T. Oliphant, P. Peterson, Others, SciPy: open source scientific tools for python.
37. R. Escudero, and R. Escamilla Ferromagnetic behavior of high-purity ZnO nanoparticles Solid State Communications 151 2 2011 97 101 10.1016/j.ssc.2010. 11.019
38. C. Fan, Q. Wang, L. Li, S. Zhang, Y. Zhu, X. Zhang, M. Ma, R. Liu, and W. Wang Bulk moduli of wurtzite, zinc-blende, and rocksalt phases of ZnO from chemical bond method and density functional theory Applied Physics Letters 92 10 2008 101917 10.1063/1.2895635
39. G. Kresse, O. Dulub, and U. Diebold Competing stabilization mechanism for the polar ZnO(0 0 0 1)-Zn surface Physical Review B 68 24 2003 245409 10.1103/PhysRevB.68.245409
40. B. Meyer First-principles study of the polar O-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen Physical Review B 69 4 2004 045416 10.1103/PhysRevB.69.045416
41. 2 at these sites Physical Chemistry Chemical Physics: PCCP 8 13 2006 1482 1489 10.1039/b515907e
42. S. Akhter, K. Lui, and H. Kung Comparison of the chemical properties of the zinc-polar, the oxygen-polar, and the nonpolar surfaces of zinc oxide The Journal of Physical Chemistry 89 1985 1958 1964
43. J. Vohs, and M. Barteau Conversion of methanol, formaldehyde and formic acid on the polar faces of zinc oxide Surface Science 176 1986 91 114
44. M. Bowker, H. Houghton, and K. Waugh Mechanism and kinetics of methanol synthesis on zinc oxide Journal of Chemical Society of Faraday Transaction 1 77 1981 3023 3036
45. W. Cheng Structure sensitivity in methanol decomposition on ZnO single-crystal surfaces Journal of Catalysis 82 2 1983 341 350 10.1016/0021-9517(83)90200-2
46. H. Wilmer, M. Kurtz, K.V. Klementiev, O.P. Tkachenko, W. Grnert, O. Hinrichsen, A. Birkner, S. Rabe, K. Merz, M. Driess, C. Wll, and M. Muhler Methanol synthesis over ZnO: a structure-sensitive reaction? Physical Chemistry Chemical Physics 5 20 2003 4736 10.1039/b304425d
47. J. Strunk, K. Kähler, X. Xia, and M. Muhler The surface chemistry of ZnO nanoparticles applied as heterogeneous catalysts in methanol synthesis Surface Science 603 10-12 2009 1776 1783 10.1016/j.susc.2008.09.063
48. P.M. Jones, J.a. May, J.B. Reitz, and E.I. Solomon Photoelectron spectroscopic and electronic structure studies of CH(2)O bonding and reactivity on ZnO surfaces: steps in the methanol synthesis reaction Inorganic Chemistry 43 11 2004 3349 3370 10.1021/ic035252q
49. J. Tabatabaei, B.H. Sakakini, and K.C. Waugh On the mechanism of methanol synthesis and the water-gas shift reaction on ZnO Catalysis Letters 110 1-2 2006 77 84 10.1007/s10562-006-0088-9
50. 2 to methanol by hybrid QM/MM embedding Angewandte 23 2001 4437 4440
51. S. French, A. Sokol, S. Bromley, C. Catlow, and P. Sherwood Identification and characterization of active sites and their catalytic processes the Cu/ZnO methanol catalyst Topics in Catalysis 24 1-4 2003 161 172
52. J. Kiss, A. Witt, B. Meyer, and D. Marx Methanol synthesis on ZnO(0 0 0 1). I. Hydrogen coverage, charge state of oxygen vacancies, and chemical reactivity The Journal of Chemical Physics 130 18 2009 184706 10.1063/1.3126682
53. G. Rossmuller, V. Kleinschmidt, J. Kossmann, and C. Hättig A density functional study of the methanol synthesis at an oxygen vacancy on the polar ZnO(0 0 0 1) surface The Journal of Physical Chemistry C 113 2009 1418 1425
54. P. Mars, and D. van Krevelen Oxidations carried out by means of vanadium oxide catalysts Chemical Engineering Science 3 1954 41 59 10.1016/S0009-2509(54) 80005-4
55. J.S. Hummelshøj, F. Abild-Pedersen, F. Studt, T. Bligaard, and J.K. Nørskov CatApp: a web application for surface chemistry and heterogeneous catalysis Angewandte Chemie 51 1 2012 272 274 10.1002/anie. 201107947
56. A.H. Larsen, M. Vanin, J.J. Mortensen, K.S. Thygesen, and K.W. Jacobsen Localized atomic basis set in the projector augmented wave method Physical Review B 80 2009 195112 10.1103/PhysRevB.80.195112
57. 2(1 1 0) as a function of oxygen pressure, Physical Review B 2 (110).
58. J.V. Lauritsen, S. Porsgaard, M.K. Rasmussen, M.C.R. Jensen, R. Bechstein, K. Meinander, B.S. Clausen, S. Helveg, R. Wahl, G. Kresse, and F. Besenbacher Stabilization principles for polar surfaces of ZnO ACS Nano 5 7 2011 5987 5994 10.1021/nn2017606
59. K. Kähler, M.C. Holz, M. Rohe, J. Strunk, and M. Muhler Probing the reactivity of ZnO and Au/ZnO nanoparticles by methanol adsorption: a TPD and DRIFTS study Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry 11 12 2010 2521 2529 10.1002/cphc.201000282
60. H. Noei, C. Woll, M. Muhler, and Y. Wang Activation of carbon dioxide on ZnO nanoparticles studied by vibrational spectroscopy The Journal of Physical Chemistry C 115 4 2011 908 914 10.1021/jp102751t
61. L.C. Grabow, A.A. Gokhale, S.T. Evans, J.A. Dumesic, and M. Mavrikakis Mechanism of the water gas shift reaction on pt: first principles, experiments, and microkinetic modeling The Journal of Physical Chemistry C 112 12 2008 4608 4617 10.1021/jp7099702
62. C.T. Campbell Micro- and macro-kinetics: their relationship in heterogeneous catalysis Topics in Catalysis 1 1994 353 366
63. L.C. Grabow, B. Hvolbæk, and J.K. Nørskov Understanding trends in catalytic activity: the effect of adsorbateadsorbate interactions for CO oxidation over transition metals Topics in Catalysis 53 5-6 2010 298 310 10.1007/s11244-010-9455-2