Ethanol synthesis from syngas over Rh-based/SiO2 catalysts: A combined experimental and theoretical modeling study

Journal of Catalysis

Volumn 271, Issue 2, 2010, Pages 325-342

  Mei, Donghai ^a   Rousseau, Roger ^a   Kathmann, Shawn M ^a   Glezakou, Vassiliki Alexandra ^a   Engelhard, Mark H ^b   Jiang, Weilin ^a   Wang, Chongmin ^b   Gerber, Mark A ^a   White, James F ^a   Stevens, Don J ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

Density functional theory; Ethanol; Kinetic Monte Carlo; Manganese; Promoters; Rhodium nanoparticles; Syngas

Indexed keywords

ALLOY CATALYST; ALLOY NANOPARTICLE; CATALYTIC CONVERSION; CATALYTIC PERFORMANCE; CO HYDROGENATION; DFT CALCULATION; ELECTRONEGATIVITY DIFFERENCE; EXPERIMENTAL CHARACTERIZATION; EXPERIMENTAL MEASUREMENTS; EXPERIMENTAL OBSERVATION; FIRST-PRINCIPLES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; INSERTION REACTIONS; KINETIC MODELING; KINETIC MONTE CARLO; KINETIC MONTE CARLO SIMULATION; METHANE FORMATION; OPERATING CONDITION; REDUCING REACTIONS; RENEWABLE ENERGY SOURCE; RH-BASED CATALYST; RHODIUM NANOPARTICLES; STRONG DEMAND; SYN-GAS; THEORETICAL MODELING;

ASSOCIATION REACTIONS; CALCIUM; CARBON MONOXIDE; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONEGATIVITY; ETHANOL; GALLIUM; GALLIUM ALLOYS; HYDROGENATION; IRIDIUM; MANGANESE; MANGANESE COMPOUNDS; METHANATION; METHANE; MONTE CARLO METHODS; NANOPARTICLES; RADIATION DAMAGE; REACTION KINETICS; RENEWABLE ENERGY RESOURCES; RHODIUM; SCANDIUM; SCANNING ELECTRON MICROSCOPY; SILICON COMPOUNDS; SULFUR COMPOUNDS; SYNTHESIS (CHEMICAL); SYNTHESIS GAS; TRANSMISSION ELECTRON MICROSCOPY; VANADIUM; X RAY DIFFRACTION; X RAY PHOTOELECTRON SPECTROSCOPY;

CATALYST SUPPORTS;

EID: 77951136252     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2010.02.020     Document Type: Article

References (80)

1. Rostrup-Nielsen J.R. Science 308 (2005) 1421
2. Schmidt L.D., and Dauenhauer P.J. Nature 447 (2007) 914
3. Song C.S. Catal. Today 115 (2006) 2
4. Ahmed A., and Lewis R.S. Biotechnol. Bioeng. 97 (2007) 1080
5. Spivey J.J., and Egbebi A. Chem. Soc. Rev. 36 (2007) 1514
6. Subramani V., and Gangwal S.K. Energy Fuels 22 (2008) 814
7. Bhasin M.M. Catal. Lett. 59 (1999) 1
8. Bhasin M.M., Bartley W.J., Ellgen P.C., and Wilson T.P. J. Catal. 54 (1978) 120
9. Burch R., and Petch M.I. Appl. Catal. A - Gen. 88 (1992) 39
10. Burch R., and Petch M.I. Appl. Catal. A - Gen. 88 (1992) 77
11. Progress in C1 Chemistry in Japan, Elsevier Science Ltd., Amsterdam, 1989.
12. Gerber M.A., White J.F., and Stevens D.J. Mixed Alcohol Synthesis Catalyst Screening (2007), Pacific Northwest National Laboratory, Richland, Washington
13. Ellgen P.C., Bartley W.J., Bhasin M.M., and Wilson T.P. Adv. Chem. Ser. 178 (1979) 147
14. Wilson T.P., Kasai P.H., and Ellgen P.C. J. Catal. 69 (1981) 193
15. Vandenberg F.G.A., Glezer J.H.E., and Sachtler W.M.H. J. Catal. 93 (1985) 340
16. Luo H.Y., Lin P.Z., Xie S.B., Zhou H.W., Xu C.H., Huang S.Y., Lin L.W., Liang D.B., Yin P.L., and Xin Q. J. Mol. Catal. A - Chem. 122 (1997) 115
17. Bowker M. Catal. Today 15 (1992) 77
18. Chuang S.S.C., Stevens R.W., and Khatri R. Top. Catal. 32 (2005) 225
19. Sachtler W.M.H., and Ichikawa M. J. Phys. Chem. 90 (1986) 4752
20. Wang Y., Luo H.Y., Liang D.B., and Bao X.H. J. Catal. 196 (2000) 46
21. Choi Y., and Liu P. J. Am. Chem. Soc. 131 (2009) 13054
22. Watson P.R., and Somorjai G.A. J. Catal. 72 (1981) 347
23. Chuang S.S.C., and Pien S.I. J. Catal. 138 (1992) 536
24. Chuang S.S.C., and Pien S.I. J. Catal. 135 (1992) 618
25. Shustorovich E., and Sellers H. Surf. Sci. Rep. 31 (1998) 5
26. Gao J., Mo X.H., Chien A.C.Y., Torres W., and Goodwin J.G. J. Catal. 262 (2009) 119
27. Haider M.A., Gogate M.R., and Davis R.J. J. Catal. 261 (2009) 9
28. Mo X.H., Gao J., and Goodwin J.G. Catal. Today 147 (2009) 139
29. Mo X.H., Gao J., Umnajkaseam N., and Goodwin J.G. J. Catal. 267 (2009) 167
30. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
31. Anisimov V.I., Zaanen J., and Andersen O.K. Phys. Rev. B 44 (1991) 943
32. Lippert G., Hutter J., and Parrinello M. Mol. Phys. 92 (1997) 477
33. VandeVondele J., Krack M., Mohamed F., Parrinello M., Chassaing T., and Hutter J. Comput. Phys. Commun. 167 (2005) 103
34. Henkelman G., Uberuaga B.P., and Jonsson H. J. Chem. Phys. 113 (2000) 9901
35. Mills G., Jonsson H., and Schenter G.K. Surf. Sci. 324 (1995) 305
36. Niemantsverdriet J.W. Spectroscopy in Catalysis (2007), Wiley-VCH, Weinheim
37. McQaurrie D.A. Statistical Mechanics (2000), University Science Books, New York
38. Ojeda M., Granados M.L., Rojas S., Terreros P., Garcia-Garcia F.J., and Fierro J.L.G. Appl. Catal. A - Gen. 261 (2004) 47
39. Wang Y., Song Z., Ma D., Luo H.Y., Liang D.B., and Bao X.H. J. Mol. Catal. A - Chem. 149 (1999) 51
40. Liu Z.P., Hu P., and Lee M.H. J. Chem. Phys. 119 (2003) 6282
41. Medvedev V.K., Kulik V.S., Chernyi V.I., and Suchorski Y. Vacuum 48 (1997) 341
42. Liu Z.P., and Hu P. J. Chem. Phys. 114 (2001) 8244
43. Liu Z.P., and Hu P. J. Am. Chem. Soc. 123 (2001) 12596
44. Abild-Pedersen F., Greeley J., Studt F., Rossmeisl J., Munter T.R., Moses P.G., Skulason E., Bligaard T., and Norskov J.K. Phys. Rev. Lett. 99 (2007)
45. Bunnik B.S., and Kramer G.J. J. Catal. 242 (2006) 309
46. Chen J., and Liu Z.P. J. Am. Chem. Soc. 130 (2008) 7929
47. Inderwildi O.R., Jenkins S.J., and King D.A. J. Am. Chem. Soc. 129 (2007) 1751
48. Kokalj A., Bonini N., Sbraccia C., de Gironcoli S., and Baroni S. J. Am. Chem. Soc. 126 (2004) 16732
49. Kruse N., Chuah G.K., Abend G., Cocke D.L., and Block J.H. Surf. Sci. 189 (1987) 832
50. Bligaard T., Norskov J.K., Dahl S., Matthiesen J., Christensen C.H., and Sehested J. J. Catal. 224 (2004) 206
51. Boudart M. The Kinetics of Chemical Processes (1991), Butterworth-Heinemann, Boston
52. Ferrin P., Simonetti D., Kandoi S., Kunkes E., Dumesic J.A., Norskov J.K., and Mavrikakis M. J. Am. Chem. Soc. 131 (2009) 5809
53. Fratesi G., Gava P., and de Gironcoli S. J. Phys. Chem. C 111 (2007) 17015
54. Kokalj A., Bonini N., de Gironcoli S., Sbraccia C., Fratesi G., and Baroni S. J. Am. Chem. Soc. 128 (2006) 12448
55. Liu Z.P., and Hu P. J. Am. Chem. Soc. 125 (2003) 1958
56. Ma X.F., Deng H.Q., Yang M.M., and Li W.X. J. Chem. Phys. 129 (2008) 244711
57. Resta A., Gustafson J., Westerstrom R., Mikkelsen A., Lundgren E., Andersen J.N., Yang M.M., Ma X.F., Bao X.H., and Li W.X. Surf. Sci. 602 (2008) 3057
58. Vesselli E., Baraldi A., Comelli G., Lizzit S., and Rosei R. ChemPhysChem 5 (2004) 1133
59. Yang M.M., Bao X.H., and Li W.X. J. Chem. Phys. 127 (2007) 024705
60. Yang M.M., Bao X.H., and Li W.X. J. Phys. Chem. C 111 (2007) 7403
61. Yang M.M., Bao X.H., and Li W.X. Chin. J. Catal. 29 (2008) 75
62. Hu J.L., Wang Y., Cao C.S., Elliott D.C., Stevens D.J., and White J.F. Catal. Today 120 (2007) 90
63. Lin P.Z., Liang D.B., Luo H.Y., Xu C.H., Zhou H.W., Huang S.Y., and Lin L.W. Appl. Catal. A - Gen. 131 (1995) 207
64. Datye A.K. J. Catal. 216 (2003) 144
65. Christensen A., Ruban A.V., Stoltze P., Jacobsen K.W., Skriver H.L., Norskov J.K., and Besenbacher F. Phys. Rev. B 56 (1997) 5822
66. Christoffersen E., Stoltze P., and Norskov J.K. Surf. Sci. 505 (2002) 200
67. Ruban A.V., Skriver H.L., and Norskov J.K. Phys. Rev. B 59 (1999) 15990
68. Kieken L.D., Neurock M., and Mei D.H. J. Phys. Chem. B 109 (2005) 2234
69. Mei D., Sheth P.A., Neurock M., and Smith C.M. J. Catal. 242 (2006) 1
70. Mei D.H., Ge Q.F., Neurock M., Kieken L., and Lerou J. Mol. Phys. 102 (2004) 361
71. Mei D.H., Hansen E.W., and Neurock M. J. Phys. Chem. B 107 (2003) 798
72. Mavrikakis M., Baumer M., Freund H.J., and Norskov J.K. Catal. Lett. 81 (2002) 153
73. de Mongeot F.B., Toma A., Molle A., Lizzit S., Petaccia L., and Baraldi A. Phys. Rev. Lett. 97 (2006)
74. Hansen E., and Neurock M. Surf. Sci. 441 (1999) 410
75. Hansen E., and Neurock M. J. Phys. Chem. B 105 (2001) 9218
76. Hansen E.W., and Neurock M. J. Catal. 196 (2000) 241
77. Hansen E.W., and Neurock M. Surf. Sci. 464 (2000) 91
78. Beutl M., Lesnik J., and Rendulic K.D. Surf. Sci. 429 (1999) 71
79. Vesselli E., Baraldi A., Bondino F., Comelli G., Peressi M., and Rosei R. Phys. Rev. B 70 (2004) 115404
80. Gao J., Mo X., Chien A.C.-Y., Torres W., and Goodwin Jr. J.G. J. Catal. 262 (2009) 119