Methanol synthesis by CO and CO 2 hydrogenation on Cu/γ-Al 2 O 3 surface in liquid paraffin solution

Applied Surface Science

Volumn 290, Issue , 2014, Pages 398-404

  Zuo, Zhi Jun ^a   Wang, Le ^a   Han, Pei De ^a   Huang, Wei ^a  

^a TAIYUAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

CO; Density functional theory; Methanol

Indexed keywords

ACTIVATION ENERGY; ALUMINA; ALUMINUM OXIDE; CARBON DIOXIDE; CHEMICAL SHIFT; COBALT; DENSITY FUNCTIONAL THEORY; HYDROGENATION; LIQUIDS; METHANOL; PARAFFINS; REACTION KINETICS; SYNTHESIS GAS MANUFACTURE; WATER GAS SHIFT;

CATALYTIC CONDITIONS; CO HYDROGENATION; CO2 HYDROGENATION; METHANOL SYNTHESIS; MICROSCOPIC LEVELS; RATE-LIMITING STEPS; REACTION MECHANISM; WATER GAS SHIFT (WGS) REACTION;

COPPER COMPOUNDS;

EID: 84890992247     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2013.11.092     Document Type: Article

References (57)

1. A.R. González, Y.J.O. Asencios, E.M. Assaf, and J.M. Assaf Dry reforming of methane on NiMgAl nano-spheroid oxide catalysts prepared by the sol-gel method from hydrotalcite-like precursors Appl. Surf. Sci. 280 2013 876 887
2. x trap performance Int. J. Hydrogen Energy 37 2012 4762 4773
3. 2 -rich stream Int. J. Hydrogen Energy 37 2012 14124 14132
4. 3 under mild and solvent free conditions Fuel Process. Technol. 92 2011 106 111
5. A.C.P. Filho, and R.M. Filho Hybrid training approach for artificial neural networks using genetic algorithms for rate of reaction estimation: application to industrial methanol oxidation to formaldehyde on silver catalyst Chem. Eng. J. 157 2010 501 508
6. 2 hydrogenation Appl. Surf. Sci. 285 2013 945 951
7. M. Farsi, M.H. Khademi, A. Jahanmiri, and M.R. Rahimpour Optimal conditions for hydrogen production from coupling of dimethyl ether and benzene synthesis Int. J. Hydrogen Energy 36 2011 299 310
8. T. Ohnishi, T. Yamakawa, and S. Shinoda New preparation of Ru-Sn/Y zeolite catalyst for the formation of acetic acid (methyl acetate) from methanol alone Appl. Catal. A 231 2002 27 33
9. 3 catalyst in liquid phase methanol synthesis Fuel 89 2010 1348 1352
10. J.H. Flores, D.P.B. Peixoto, L.G. Appel, R.R. de Avillez, and M.I. Pais da Silva The influence of different methanol synthesis catalysts on direct synthesis of DME from syngas Catal. Today 172 2011 218 225
11. Z. Li, Z. Zuo, W. Huang, and K. Xie Research on Si-Al based catalysts prepared by complete liquid-phase method for DME synthesis in a slurry reactor Appl. Surf. Sci. 257 2011 2180 2183
12. 2 hydrogenation on Cu(1 1 1), Cu clusters, and Cu/ZnO(0 0 0 1) Phys. Chem. Chem. Phys. 12 2010 9909 9917
13. Y. Morikawa, K. Iwata, and K. Terakura Theoretical study of hydrogenation process of formate on clean and Zn deposited Cu(1 1 1) surfaces Appl. Surf. Sci. 169-170 2001 11 15
14. J. Yoshihara, and C.T. Campbell Methanol synthesis and reverse water-gas shift kinetics over Cu(1 1 0) model catalysts: structural sensitivity J. Catal. 161 1996 776 782
15. 2 and CO hydrogenation ACS Catal. 1 2011 365 384
16. M. Digne, P. Sautet, P. Raybaud, P. Euzen, and H. Toulhoat Use of DFT to achieve a rational understanding of acid-basic properties of γ-alumina surfaces J. Catal. 226 2004 54 68
17. A. Ionescu, A. Allouche, J.P. Aycard, and M. Rajzmann Structure and stability of aluminum hydroxides: a theoretical study J. Phys. Chem. B 106 2002 5155 5162
18. 3 : a density functional theory study J. Catal. 272 2010 227 234
19. 3 catalyst: a theoretical study J. Phys. Chem. B 115 2011 19811 19818
20. 3 J. Catal. 247 2007 339 355
21. 3 -supported transition metal dimers: a density functional study Catal. Today 147 2009 68 76
22. 3 approach J. Chem. Phys. 113 2000 7756 7764
23. P. Hohenberg, and W. Kohn Inhomogeneous electron gas Phys. Rev. B 136 1964 864 871
24. W. Kohn, and L.J. Sham Self-consistent equations including exchange and correlation effects Phys. Rev. A 140 1965 1133 1138
25. J.P. Perdew, and Y. Wang Accurate and simple analytic representation of the electron-gas correlation energy Phys. Rev. B 45 1992 13244 13249
26. H.J. Monkhorst, and J.D. Pack Special points for Brillouin-zone integrations Phys. Rev. B 13 1976 5188 5192
27. M. Tomonari, and O. Sugino DFT calculation of vibrational frequency of hydrogen atoms on Pt electrodes: analysis of the electric field dependence of the Pt-H stretching frequency Chem. Phys. Lett. 437 2007 170 175
28. A. Singh, and B. Ganguly DFT study of urea interaction with potassium chloride surfaces Mol. Simul. 34 2008 973 979
29. 3 -catalysed methanol dehydration in the gas and liquid phases Appl. Catal. A 40 2011 130 136
30. 3 -COSMO calculations Mol. Simul. 34 2008 1013 1017
31. T.A. Halgren, and W.N. Lipscomb The synchronous-transit method for determining reaction pathways and locating molecular transition states Chem. Phys. Lett. 49 1977 225 232
32. 2 on the nickel surfaces J. Phys. Chem. C 109 2005 18956 18963
33. B. Xing, X.Y. Pang, and G.C. Wang CH bond activation of methane on clean and oxygen pre-covered metals: a systematic theoretical study J. Catal. 282 2011 74 82
34. S.V. Didziulis, K.D. Butcher, S.L. Cohen, and E.I. Solomon Chemistry of copper overlayers on zinc oxide single-crystal surfaces: model active sites for copper/zinc oxide methanol synthesis catalysts J. Am. Chem. Soc. 111 1989 7110 7123
35. K. Ozawa, T. Sato, Y. Oba, and K. Edamoto Electronic structure of Cu on ZnO(1 0 1 0): angle-resolved photoemission spectroscopy study J. Phys. Chem. C 4256 2007 4256 4263
36. J. Hu, W.P. Guo, X.R. Shi, B.R. Li, and J.G. Wang Copper deposition and growth over ZnO nonpolar (1 0 1 0) and (1 1 2 0) surfaces: a density functional theory study J. Phys. Chem. C 113 2009 7227 7235
37. Z.J. Zuo, P.D. Han, Z. Li, J.S. Hu, and W. Huang Can methanol be synthesized from CO by direct hydrogenation over Cu/ZnO catalysts? Appl. Surf. Sci. 261 2012 640 646
38. Z.J. Zuo, L.L. Sun, W. Huang, P.D. Han, and Z.H. Li Surface properties of copper in different solvent mother solutions: a density functional theory study Appl. Catal. A 375 2010 181 187
39. 2 O (1 1 1) surface: a density functional theory study Appl. Surf. Sci. 256 2010 2357 2362
40. 2 molecules adsorption on Cu(1 1 1) surface and solvent effects Acta Phys. Chim. Sin. 25 2009 2507 2512
41. 2 adsorption on Cu (h k l) surface Appl. Surf. Sci. 258 2012 3364 3367
42. 3 ) catalyst Ind. Eng. Chem. Res. 31 1992 792 803
43. D. Liu, Q. Zhu, and J. Li M.J. Phillips, M. Ternan, Proceedings of the 9th International Congress on Catalysis, vol. 2 Chemical Institute of Canada, Ottawa 1988 577
44. J.F. Edwards, and G.L. Schrader In situ Fourier transform infrared study of methanol synthesis on mixed metal oxide catalysts J. Catal. 94 1985 175 186
45. 2 feed stream composition J. Mol. Catal. 50 1989 343 353
46. S. Fujita, M. Usui, E. Ohara, and N. Takezawa Methanol synthesis from carbon dioxide at atmospheric pressure over Cu/ZnO catalyst. Role of methoxide species formed on ZnO support Catal. Lett. 13 1992 349 358
47. J. Greeley, and M. Mavrikakis Methanol decomposition on Cu(1 1 1): a DFT study J. Catal. 208 2002 291 300
48. J.R.B. Gomes, J.A.N.F. Gomes, and F. Illas First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(1 1 1) surface J. Mol. Catal. A 170 2001 187 193
49. 2 on Cu(1 0 0) Surf. Sci. 318 1994 267 280
50. 2 and H Catal. Lett. 26 1994 373 381
51. 2 interface from first principles kinetic Monte Carlo J. Catal. 263 2009 114 122
52. J.B. Hansen, and P.E.H. Nielsen G. Ertl, H. Knözinger, F. Schüth, J. Weitkamp, Handbook of Heterogeneous Catalysis vol. 13 2008 Wiley-VCH Verlag GmbH & Co. KGaA Weinheim 2920 2949
53. A. Mondal, H. Seenivasan, and A.K. Tiwari Water dissociation on Cu (1 1 1): effects of molecular orientation, rotation, and vibration on reactivity J. Chem. Phys. 137 2012 094708
54. P. Liu, and J.A. Rodriguez Water-gas-shift reaction on metal nanoparticles and surfaces J. Chem. Phys. 126 2007 164705
55. A.A. Gokhale, J.A. Dumesic, and M. Mavrikakis On the mechanism of low-temperature water gas shift reaction on copper J. Am. Chem. Soc. 130 2008 1402 1414
56. J.L.C. Fajín, M.N.D.S. Cordeiro, F. Illas, and J.R.B. Gomes Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper J. Catal. 268 2009 131 141
57. J.L.C. Fajín, A. Bruix, M. Natália, D.S. Cordeiro, J.R.B. Gomes, and F. Illas Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles J. Chem. Phys. 137 2012 034701