Brønsted-evans-polanyi and transition state scaling relations of furan derivatives on pd(111) and their relation to those of small molecules

ACS Catalysis

Volumn 4, Issue 2, 2014, Pages 604-612

  Wang, Shengguang ^a   Vorotnikov, Vassili ^a   Sutton, Jonathan E ^a   Vlachos, Dionisios G ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

BEP; biomass chemistry; DFT; furan derivatives; PBE D3; transition states

Indexed keywords

BEP; DFT; FURAN DERIVATIVES; PBE-D3; TRANSITION STATE;

ALDEHYDES; AROMATIC COMPOUNDS; FREE ENERGY; FUNCTIONAL GROUPS; FURFURAL; MOLECULES; ORGANIC POLLUTANTS; REACTION KINETICS;

BROMINE COMPOUNDS;

EID: 84893868339     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs400942u     Document Type: Article

References (44)

1. Chen, Y.; Salciccioli, M.; Vlachos, D. G. J. Phys. Chem. C 2011, 115, 18707-18720
2. Guo, N.; Caratzoulas, S.; Doren, D. J.; Sandler, S. I.; Vlachos, D. G. Energy Environ. Sci. 2012, 5, 6703-6716
3. Salciccioli, M.; Stamatakis, M.; Caratzoulas, S.; Vlachos, D. G. Chem. Eng. Sci. 2011, 66, 4319-4355
4. Evans, M. G.; Polanyi, M. Trans. Faraday Soc. 1938, 34, 11-24
5. Pallassana, V.; Neurock, M. J. Catal. 2000, 191, 301-317
6. Liu, Z. P.; Hu, P. J. Chem. Phys. 2011, 114, 8244-8247
7. Logadottir, A.; Rod, T. H.; Nørskov, J. K.; Hammer, B.; Jacobsen, C. J. H. J. Catal. 2000, 197, 229-231
8. Nørskov, J. K.; Bligaard, T.; Logadottir, A.; Bahn, S. R.; Hansen, L. B.; Bollinger, M.; Bengaard, S. H.; Hammer, B.; Sljivancanin, Z.; Mavrikakis, M.; Xu, Y.; Dahl, S.; Jacobsen, C. J. H. J. Catal. 2002, 209, 275-278
9. Michaelides, A.; Liu, Z. P.; Zhang, C. J.; Alavi, A.; King, D. A.; Hu, P. J. Am. Chem. Soc. 2003, 125, 3704-3705
10. Sutton, J. E.; Vlachos, D. G. ACS Catal. 2012, 2, 1624-1634
11. Bronsted, J. N. Chem. Rev. 1928, 5, 231-338
12. Bell, R. P. Proc. R. Soc. London, Ser. A 1936, 154, 414-429
13. Van Santen, R. A.; Neurock, M.; Shetty, S. G. Chem. Rev. 2010, 110, 2005-2048
14. Liu, Z.; Hu, P. J. Chem. Phys. 2001, 115, 4977-4980
15. Alcala, R.; Mavrikakis, M.; Dumesic, J. A. J. Catal. 2003, 218, 178-190
16. Wang, S.; Petzold, V.; Tripkovic, V.; Kleis, J.; Howalt, J. G.; Skúlason, E.; Fernández, E. M.; Hvolbæk, B.; Jones, G.; Toftelund, A.; Falsig, H.; Bjorketun, M.; Studt, F.; Abild-Pedersen, F.; Rossmeisl, J.; Nørskov, J. K.; Bligaard, T. Phys. Chem. Chem. Phys. 2011, 13, 20760-20765
17. Loffreda, D.; Delbecq, F.; Vigné, F.; Sautet, P. Angew. Chem., Int. Ed. 2009, 48, 8978
18. Hansen, E. W.; Neurock, M. J. Catal. 2000, 196, 241-252
19. Linic, S.; Barteau, M. A. J. Catal. 2003, 214, 200-212
20. Reuter, K.; Frenkel, D.; Scheffler, M. Phys. Rev. Lett. 2004, 93, 116105
21. Honkala, K.; Hellman, A.; Remediakis, I. N.; Logadottir, A.; Carlsson, A.; Dahl, S.; Christensen, C. H.; Nørskov, J. K. Science 2005, 307, 555-558
22. Kandoi, S.; Greeley, J.; Sanchez-Castillo, M. A.; Evans, S. T.; Gokhale, A. A.; Dumesic, J. A.; Mavrikakis, M. Top. Catal. 2006, 37, 17-28
23. Studt, F.; Abild-Pedersen, F.; Bligaard, T.; Sørensen, R. Z.; Christensen, C. H.; Nørskov, J. K. Science 2008, 320, 1320-1322
24. Wang, S.; Temel, B.; Shen, J.; Jones, G.; Grabow, L. C.; Studt, F.; Bligaard, T.; Abild-Pedersen, F.; Christensen, C. H.; Nørskov, J. K. Catal. Lett. 2011, 141, 370-373
25. Jones, G.; Bligaard, T.; Abild-Pedersen, F.; Nørskov, J. K. J. Phys.: Condens. Matter. 2008, 20, 064239
26. Grabow, L. C.; Studt, F.; Abild-Pedersen, F.; Petzold, V.; Kleis, J.; Bligaard, T.; Nørskov, J. K. Angew. Chem., Int. Ed. 2011, 50, 4601-4605
27. Studt, F.; Abild-Pedersen, F.; Hansen, H. A.; Man, I. C.; Rossmeisl, J.; Bligaard, T. ChemCatChem 2010, 2, 98-102
28. Bligaard, T. Angew. Chem., Int. Ed. 2009, 48, 9782-9784
29. Vorotnikov, V.; Mpourmpakis, G.; Vlachos, D. G. ACS Catal. 2012, 2, 2496-2504
30. Xu, Y. Top. Catal. 2012, 55, 290-299
31. Wang, S.; Vorotnikov, V.; Vlachos, D. G. Green Chem. 2013, 10.1039/c3gc41183d
32. Hansgen, D. A.; Vlachos, D. G.; Chen, J. G. Nature Chem. 2010, 2, 484-489
33. Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15
34. Kresse, G.; Furthmuller, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169
35. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
36. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 15
37. Blochl, P. E. Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953
38. Kresse, G.; Joubert, D. Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758
39. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B: Solid State 1976, 13 (12) 5188-5192
40. Blochl, P. E.; Jepsen, O.; Andersen, O. K. Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 49 (23) 16223-16233
41. Lamber, R.; Wetjen, S.; Jaeger, N. I. Phys. Rev. B: Condens. Matter Mater. Phys. 1995, 51 (16) 10968-10971
42. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. J. Chem. Phys. 2000, 113, 9901-9904
43. Sutton, J. E. Error Propagation and Uncertainty Quantification in Hierarchically Refined Microkinetic Models. Ph.D. dissertation, University of Delaware, Newark DE, 2013.
44. Soler, J. M.; Artacho, E.; Gale, J.; García, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. J. Phys.: Condens. Matter 2002, 14, 2745-2779