Coverage-Induced Conformational Effects on Activity and Selectivity: Hydrogenation and Decarbonylation of Furfural on Pd(111)

ACS Catalysis

Volumn 5, Issue 1, 2015, Pages 104-112

  Wang, Shengguang ^a   Vorotnikov, Vassili ^a   Vlachos, Dionisios G ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

conformation effect; coverage effects; decarbonylation; furan; furfural; furfuryl alcohol; hydrogenation; Pd

Indexed keywords

ALDEHYDES; AROMATIC COMPOUNDS; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGENATION; ORGANIC POLLUTANTS; PALLADIUM; REACTION RATES;

CONFORMATION EFFECTS; COVERAGE EFFECTS; DECARBONYLATIONS; FURAN; FURFURYL ALCOHOL;

FURFURAL;

EID: 84927917010     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs5015145     Document Type: Article

References (44)

1. Serrano-Ruiz, J. C.; West, R. M.; Dumesic, J. A. Annu. Rev. Chem. Biomol. Eng. 2010, 1, 79 - 100 10.1146/annurev-chembioeng-073009-100935
2. Chang, C.-C.; Green, S. K.; Williams, C. L.; Dauenhauer, P. J.; Fan, W. Green Chem. 2014, 16, 585 - 588 10.1039/c3gc40740c
3. Sitthisa, S.; An, W.; Resasco, D. E. J. Catal. 2011, 284, 90 - 101 10.1016/j.jcat.2011.09.005
4. Sitthisa, S.; Sooknoi, T.; Ma, Y.; Balbuena, P. B.; Resasco, D. E. J. Catal. 2011, 277, 1 - 13 10.1016/j.jcat.2010.10.005
5. Li, H.; Luo, H.; Zhuang, L.; Dai, W.; Qiao, M. J. Mol. Catal. A 2003, 203, 267 - 275 10.1016/S1381-1169(03)00368-6
6. Liaw, B.; Chiang, S.; Chen, S.; Chen, Y. Appl. Catal., A 2008, 346, 179 - 188 10.1016/j.apcata.2008.05.025
7. Kijeński, J.; Winiarek, P.; Paryjczak, T.; Lewicki, A.; Mikołajska, A. Appl. Catal., A 2002, 233, 171 - 182 10.1016/S0926-860X(02)00140-0
8. Sitthisa, S.; Resasco, D. E. Catal. Lett. 2011, 141, 784 - 791 10.1007/s10562-011-0581-7
9. Seo, G.; Chon, H. J. Catal. 1981, 67, 424 - 429 10.1016/0021-9517(81)90302-X
10. Rao, R.; Dandekar, A.; Baker, R. T. K.; Vannice, M. A. J. Catal. 1997, 171, 406 - 419 10.1006/jcat.1997.1832
11. Reddy, B. M.; Reddy, G. K.; Rao, K. N.; Khan, A.; Ganesh, I. J. Mol. Catal. A 2007, 265, 276 - 282 10.1016/j.molcata.2006.10.034
12. Liu, B.; Cheng, L.; Curtiss, L.; Greeley, J. Surf. Sci. 2014, 622, 51 - 59 10.1016/j.susc.2013.12.001
13. Medlin, J. W. ACS Catal. 2011, 1, 1284 - 1297 10.1021/cs200336r
14. Yu, W.; Xiong, K.; Ji, N.; Porosoff, M. D.; Chen, J. G. J. Catal. 2014, 317, 253 - 262 10.1016/j.jcat.2014.06.025
15. Vorotnikov, V.; Mpourmpakis, G.; Vlachos, D. G. ACS Catal. 2012, 2, 2496 - 2504 10.1021/cs300395a
16. Wang, S.; Vorotnikov, V.; Vlachos, D. G. Green Chem. 2014, 16, 736 - 747 10.1039/c3gc41183d
17. Pang, S. H.; Schoenbaum, C. A.; Schwartz, D. K.; Medlin, J. W. Nat. Commun. 2013, 4, 2448 10.1038/ncomms3448
18. Marshall, S. T.; Medlin, J. W. Surf. Sci. Reports 2011, 66, 173 - 184 10.1016/j.surfrep.2011.03.001
19. Grabow, L. C.; Hvolbæk, B.; Nørskov, J. K. Top. Catal. 2010, 53, 298 - 310 10.1007/s11244-010-9455-2
20. Xu, Y.; Lausche, A. C.; Wang, S.; Khan, T. S.; Abild-Pedersen, F.; Studt, F.; Nørskov, J. K.; Bligaard, T. New J. Phys. 2013, 15, 125021 10.1088/1367-2630/15/12/125021
21. Park, Y. K.; Aghalayam, P.; Vlachos, D. G. J. Phys. Chem. A 1999, 103, 8101 - 8107 10.1021/jp9916485
22. Mhadeshwar, A. B.; Kitchin, J. R.; Barteau, M. A.; Vlachos, D. G. Catal. Lett. 2004, 96, 13 - 22 10.1023/B:CATL.0000029523.22277.e1
23. Ulissi, Z.; Prasad, V.; Vlachos, D. G. J. Catal. 2011, 281, 339 - 344 10.1016/j.jcat.2011.05.019
24. Griffin, M. B.; Pang, S. H.; Medlin, J. W. J. Phys. Chem. C 2012, 116, 4201 - 4208 10.1021/jp211259h
25. Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15 - 50 10.1016/0927-0256(96)00008-0
26. Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169 10.1103/PhysRevB.54.11169
27. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865 10.1103/PhysRevLett.77.3865
28. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104 10.1063/1.3382344
29. Blochl, P. E. Phys. Rev. B 1994, 50, 17953 10.1103/PhysRevB.50.17953
30. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758 10.1103/PhysRevB.59.1758
31. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188 10.1103/PhysRevB.13.5188
32. Blochl, P. E.; Jepsen, O.; Andersen, O. K. Phys. Rev. B 1994, 49, 16223 10.1103/PhysRevB.49.16223
33. Lamber, R.; Wetjen, S.; Jaeger, N. I. Phys. Rev. B 1995, 51, 10968 10.1103/PhysRevB.51.10968
34. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. J. Chem. Phys. 2000, 113, 9901 10.1063/1.1329672
35. Salciccioli, M.; Stamatakis, M.; Caratzoulas, S.; Vlachos, D. G. Chem. Eng. Sci. 2011, 66, 4319 - 4355 10.1016/j.ces.2011.05.050
36. Vorotnikov, V.; Wang, S.; Vlachos, D. G. Ind. Eng. Chem. Res. 2014, 53, 11929 - 11938 10.1021/ie502049a
37. Sutton, J. E.; Panagiotopoulou, P.; Verykios, X. E.; Vlachos, D. G. J. Phys. Chem. C 2013, 117, 4691 - 4706 10.1021/jp312593u
38. Salciccioli, M.; Vlachos, D. G. ACS Catal. 2011, 1, 1246 - 1256 10.1021/cs2003593
39. Sitthisa, S.; Pham, T.; Prasomsri, T.; Sooknoi, T.; Mallinson, R. G.; Resasco, D. E. J. Catal. 2011, 280, 17 - 27 10.1016/j.jcat.2011.02.006
40. van Druten, G. M. R.; Ponec, V. Appl. Catal. A: Gen. 2000, 191, 163 - 176 10.1016/S0926-860X(99)00317-8
41. Kozuch, S. WIREs Comput. Mol. Sci. 2012, 2, 795 - 815 10.1002/wcms.1100
42. Kozuch, S.; Shaik, S. Acc. Chem. Res. 2011, 44, 101 - 110 10.1021/ar1000956
43. Wang, S.; Vorotnikov, V.; Sutton, J. E.; Vlachos, D. G. ACS Catal. 2014, 4, 604 - 612 10.1021/cs400942u
44. Garcia-Mota, M.; Bridier, B.; Perez-Ramirez, J.; Lopez, N. J. Catal. 2010, 273, 92 - 102 10.1016/j.jcat.2010.04.018