Understanding Polyol Decomposition on Bimetallic Pt-Mo Catalysts - A DFT Study of Glycerol

ACS Catalysis

Volumn 5, Issue 8, 2015, Pages 4942-4950

  Liu, Bin ^a   Zhou, Mingxia ^a   Chan, Maria K Y ^b   Greeley, Jeffrey P ^c  

^a Kansas State University   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c Purdue University   (United States)

Author keywords

density functional theory; genetic algorithm; glycerol decomposition; molybdenum oxide; Pt Mo catalysts; scaling relationship

Indexed keywords

BINDING ENERGY; CATALYSTS; CATALYTIC REFORMING; CHEMICAL BONDS; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; GENETIC ALGORITHMS; GLYCEROL; HYDROGEN PRODUCTION; MOLYBDENUM; MOLYBDENUM OXIDE; PLATINUM; PLATINUM ALLOYS; SURFACE REACTIONS; THERMOANALYSIS;

BIMETALLIC CATALYSTS; CATALYTIC DEHYDROGENATION; HYDROGEN PRODUCTION RATE; MO CATALYSTS; MONOMETALLIC SYSTEMS; PERIODIC DENSITY FUNCTIONAL THEORY; SCALING RELATIONSHIPS; THERMO DYNAMIC ANALYSIS;

MOLYBDENUM ALLOYS;

EID: 84938686724     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/acscatal.5b01127     Document Type: Article

References (57)

1. Cortright, R. D.; Davda, R. R.; Dumesic, J. A. Nature 2002, 418, 964-967 10.1038/nature01009
2. Huber, G. W.; Shabaker, J. W.; Dumesic, J. A. Science 2003, 300, 2075-2077 10.1126/science.1085597
3. Tanksale, A.; Beltramini, J. N.; Lu, G. M. Renewable Sustainable Energy Rev. 2010, 14, 166-182 10.1016/j.rser.2009.08.010
4. Wei, Z.; Sun, J.; Li, Y.; Datye, A. K.; Wang, Y. Chem. Soc. Rev. 2012, 41, 7994-8008 10.1039/c2cs35201j
5. Roen, L. M.; Paik, C. H.; Jarvi, T. D. Electrochem. Solid-State Lett. 2004, 7, A19-A22 10.1149/1.1630412
6. Ferreira, P. J.; la O', G. J.; Shao-Horn, Y.; Morgan, D.; Makharia, R.; Kocha, S.; Gasteiger, H. A. J. Electrochem. Soc. 2005, 152, A2256-A2271 10.1149/1.2050347
7. McNicol, B. D.; Rand, D. A. J.; Williams, K. R. J. Power Sources 1999, 83, 15-31 10.1016/S0378-7753(99)00244-X
8. Soares, R. R.; Simonetti, D. A.; Dumesic, J. A. Angew. Chem., Int. Ed. 2006, 45, 3982-3985 10.1002/anie.200600212
9. Wang, X.; Li, N.; Pfefferle, L. D.; Haller, G. L. Catal. Today 2009, 146, 160-165 10.1016/j.cattod.2009.02.010
10. Tanksale, A.; Beltramini, J. N.; Dumesic, J. A.; Lu, G. Q. J. Catal. 2008, 258, 366-377 10.1016/j.jcat.2008.06.024
11. Skoplyak, O.; Menning, C. A.; Barteau, M. A.; Chen, J. G. G. Top. Catal. 2008, 51, 49-59 10.1007/s11244-008-9119-7
12. King, D. L.; Zhang, L.; Xia, G.; Karim, A. M.; Heldebrant, D. J.; Wang, X.; Peterson, T.; Wang, Y. Appl. Catal., B 2010, 99, 206-213 10.1016/j.apcatb.2010.06.021
13. Zhang, L.; Karim, A. M.; Engelhard, M. H.; Wei, Z.; King, D. L.; Wang, Y. J. Catal. 2012, 287, 37-43 10.1016/j.jcat.2011.11.015
14. Skoplyak, O.; Barteau, M. A.; Chen, J. G. ChemSusChem 2008, 1, 524-526 10.1002/cssc.200800053
15. Dietrich, P. J.; Lobo-Lapidus, R. J.; Wu, T. P.; Sumer, A.; Akatay, M. C.; Fingland, B. R.; Guo, N.; Dumesic, J. A.; Marshall, C. L.; Stach, E.; Jellinek, J.; Delgass, W. N.; Ribeiro, F. H.; Miller, J. T. Top. Catal. 2012, 55, 53-69 10.1007/s11244-012-9775-5
16. Yermakov, Y. I.; Kuznetsov, B. N.; Ryndin, Y. A. J. Catal. 1976, 42, 73-78 10.1016/0021-9517(76)90092-0
17. Tri, T. M.; Massardier, J.; Gallezot, P.; Imelik, B. J. Catal. 1984, 85, 244-252 10.1016/0021-9517(84)90127-1
18. Kariya, N.; Fukuoka, A.; Ichikawa, M. Appl. Catal., A 2002, 233, 91-102 10.1016/S0926-860X(02)00139-4
19. Massong, H.; Wang, H. S.; Samjeske, G.; Baltruschat, H. Electrochim. Acta 2001, 46, 701-707 10.1016/S0013-4686(00)00654-X
20. Papageorgopoulos, D. C.; Keijzer, M.; de Bruijn, F. A. Electrochim. Acta 2002, 48, 197-204 10.1016/S0013-4686(02)00602-3
21. Liu, B.; Greeley, J. J. Phys. Chem. C 2011, 115, 19702-19709 10.1021/jp202923w
22. Liu, B.; Greeley, J. Top. Catal. 2012, 55, 280-289 10.1007/s11244-012-9806-2
23. Liu, B.; Greeley, J. Phys. Chem. Chem. Phys. 2013, 15, 6475-6485 10.1039/c3cp44088e
24. Wang, S.; Petzold, V.; Tripkovic, V.; Kleis, J.; Howalt, J. G.; Skulason, E.; Fernandez, E. M.; Hvolbaek, B.; Jones, G.; Toftelund, A.; Falsig, H.; Bjorketun, M.; Studt, F.; Abild-Pedersen, F.; Rossmeisl, J.; Norskov, J. K.; Bligaard, T. Phys. Chem. Chem. Phys. 2011, 13, 20760-20765 10.1039/c1cp20547a
25. Wang, S.; Temel, B.; Shen, J.; Jones, G.; Grabow, L. C.; Studt, F.; Bligaard, T.; Abild-Pedersen, F.; Christensen, C. H.; Norskov, J. K. Catal. Lett. 2011, 141, 370-373 10.1007/s10562-010-0477-y
26. Liu, B.; Cheng, L.; Curtiss, L.; Greeley, J. Surf. Sci. 2014, 622, 51-59 10.1016/j.susc.2013.12.001
27. Kresse, G.; Hafner, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1993, 47, 558-561 10.1103/PhysRevB.47.558
28. Kresse, G.; Furthmuller, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
29. Perdew, J. P.; Ziesche, P.; Eschrig, H., Eds.; Electronic Structure of Solids '91, Akademie: Berlin, 1992; p 11.
30. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B: Condens. Matter Mater. Phys. 1992, 46, 6671-6687 10.1103/PhysRevB.46.6671
31. Blochl, P. E. Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979 10.1103/PhysRevB.50.17953
32. Kresse, G.; Joubert, D. Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
33. Methfessel, M.; Paxton, A. T. Phys. Rev. B: Condens. Matter Mater. Phys. 1989, 40, 3616-3621 10.1103/PhysRevB.40.3616
34. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
35. Henkelman, G.; Johannesson, G.; Jonsson, H.; Methods for Finding Saddle Points and Minimum Energy Paths, Kluwer Academic: New York, 2000; p 269.
36. Henkelman, G.; Jonsson, H. J. Chem. Phys. 2000, 113, 9978-9985 10.1063/1.1323224
37. Henkelman, G.; Jonsson, H. J. Chem. Phys. 1999, 111, 7010-7022 10.1063/1.480097
38. Stamenkovic, V.; Mun, B. S.; Mayrhofer, K. J. J.; Ross, P. N.; Markovic, N. M.; Rossmeisl, J.; Greeley, J.; Norskov, J. K. Angew. Chem., Int. Ed. 2006, 45, 2897-2901 10.1002/anie.200504386
39. Farberow, C. A.; Godinez-Garcia, A.; Peng, G. W.; Perez-Robles, J. F.; Solorza-Feria, O.; Mavrikakis, M. ACS Catal. 2013, 3, 1622-1632 10.1021/cs4002699
40. Mehmood, F.; Rankin, R. B.; Greeley, J.; Curtiss, L. A. Phys. Chem. Chem. Phys. 2012, 14, 8644-8652 10.1039/c2cp00052k
41. Davda, R. R.; Alcala, R.; Shabaker, J.; Huber, G.; Cortright, R. D.; Mavrikakis, M.; Dumesic, J. A. In Science and Technology in Catalysis 2002; Anpo, M.; Onaka, M.; Yamashita, H., Eds.; Kodansha Ltd: Tokyo, 2003; Vol. 145, p 79-84.
42. Getman, R. B.; Xu, Y.; Schneider, W. F. J. Phys. Chem. C 2008, 112, 9559-9572 10.1021/jp800905a
43. Stranick, S. J.; Parikh, A. N.; Allara, D. L.; Weiss, P. S. J. Phys. Chem. 1994, 98, 11136-11142 10.1021/j100094a024
44. Greeley, J.; Nørskov, J. K. Electrochim. Acta 2007, 52, 5829-5836 10.1016/j.electacta.2007.02.082
45. Greeley, J. Electrochim. Acta 2010, 55, 5545-5550 10.1016/j.electacta.2010.04.055
46. Greeley, J.; Mavrikakis, M. Surf. Sci. 2003, 540, 215-229 10.1016/S0039-6028(03)00790-8
47. Ioroi, T.; Akita, T.; Yamazaki, S.; Siroma, Z.; Fujiwara, N.; Yasuda, K. Electrochim. Acta 2006, 52, 491-498 10.1016/j.electacta.2006.05.030
48. Ioroi, T.; Fujiwara, N.; Siroma, Z.; Yasuda, K.; Miyazaki, Y. Electrochem. Commun. 2002, 4, 442-446 10.1016/S1388-2481(02)00341-7
49. Ioroi, T.; Yamazaki, S. I.; Siroma, Z.; Fujiwara, N.; Yasuda, K. Electrochemistry 2007, 75, 159-162 10.5796/electrochemistry.75.159
50. Kwiatkowski, K. C.; Milne, S. B.; Mukerjee, S.; Lukehart, C. M. J. Cluster Sci. 2005, 16, 251-272 10.1007/s10876-005-4547-z
51. Mukerjee, S.; Urian, R. C.; Lee, S. J.; Ticianelli, E. A.; McBreen, J. J. Electrochem. Soc. 2004, 151, A1094-A1103 10.1149/1.1759363
52. Williams, W. D.; Bollmann, L.; Miller, J. T.; Delgass, W. N.; Ribeiro, F. H. Appl. Catal., B 2012, 125, 206-214 10.1016/j.apcatb.2012.05.037
53. Dietrich, P. J.; Wu, T. P.; Sumer, A.; Dumesic, J. A.; Jellinek, J.; Delgass, W. N.; Ribeiro, F. H.; Miller, J. T. Top. Catal. 2013, 56, 1814-1828 10.1007/s11244-013-0115-1
54. Grabow, L. C.; Gokhale, A. A.; Evans, S. T.; Dumesic, J. A.; Mavrikakis, M. J. Phys. Chem. C 2008, 112, 4608-4617 10.1021/jp7099702
55. Clay, J. P.; Greeley, J. P.; Ribeiro, F. H.; Delgass, W. N.; Schneider, W. F. J. Catal. 2014, 320, 106-117 10.1016/j.jcat.2014.09.026
56. Dietrich, P. J.; Lobo-Lapidus, R. J.; Wu, T.; Sumer, A.; Akatay, M. C.; Fingland, B. R.; Guo, N.; Dumesic, J. A.; Marshall, C. L.; Stach, E.; Jellinek, J.; Delgass, W. N.; Ribeiro, F. H.; Miller, J. T. Top. Catal. 2012, 55, 53-69 10.1007/s11244-012-9775-5
57. Dietrich, P. J.; Wu, T.; Sumer, A.; Dumesic, J. A.; Jellinek, J.; Delgass, W. N.; Ribeiro, F. H.; Miller, J. T. Top. Catal. 2013, 56, 1814-1828 10.1007/s11244-013-0115-1