Adsorption Energy Correlations at the Metal-Support Boundary

ACS Catalysis

Volumn 7, Issue 7, 2017, Pages 4707-4715

  Mehta, Prateek ^a   Greeley, Jeffrey ^b   Delgass, W Nicholas ^b   Schneider, William F ^a  

^a University of Notre Dame   (United States)

^b PURDUE UNIVERSITY   (United States)

Author keywords

bifunctional catalysis; charge transfer; density functional theory; metal oxide interface; scaling relations; strain and ligand effects; support effects

Indexed keywords

ADSORBATES; ADSORPTION; CATALYSIS; CATALYSTS; CHARGE TRANSFER; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; LIGANDS; METALS; THERMODYNAMIC PROPERTIES; TRANSITION METALS;

BIFUNCTIONAL CATALYSIS; LIGAND EFFECT; METAL OXIDE INTERFACE; SCALING RELATIONS; SUPPORT EFFECTS;

METAL NANOPARTICLES;

EID: 85024929975     PISSN: None     EISSN: 21555435     Source Type: Journal    
DOI: 10.1021/acscatal.7b00979     Document Type: Article

References (64)

1. Langmuir, I. Trans. Faraday Soc. 1922, 17, 607-620 10.1039/TF9221700607
2. Ertl, G. Angew. Chem., Int. Ed. 2008, 47, 3524-3535 10.1002/anie.200800480
3. Nørskov, J. K.; Abild-Pedersen, F.; Studt, F.; Bligaard, T. Proc. Natl. Acad. Sci. U. S. A. 2011, 108, 937-943 10.1073/pnas.1006652108
4. Haruta, M. Catal. Today 1997, 36, 153-166 10.1016/S0920-5861(96)00208-8
5. Grisel, R.; Nieuwenhuys, B. J. Catal. 2001, 199, 48-59 10.1006/jcat.2000.3121
6. Phatak, A.; Koryabkina, N.; Rai, S.; Ratts, J.; Ruettinger, W.; Farrauto, R.; Blau, G.; Delgass, W.; Ribeiro, F. Catal. Today 2007, 123, 224-234 10.1016/j.cattod.2007.02.031
7. Boisen, A.; Janssens, T.; Schumacher, N.; Chorkendorff, I.; Dahl, S. J. Mol. Catal. A: Chem. 2010, 315, 163-170 10.1016/j.molcata.2009.06.019
8. Green, I. X.; Tang, W.; Neurock, M.; Yates, J. T. Science 2011, 333, 736-739 10.1126/science.1207272
9. Bruix, A.; Rodriguez, J. A.; Ramírez, P. J.; Senanayake, S. D.; Evans, J.; Park, J. B.; Stacchiola, D.; Liu, P.; Hrbek, J.; Illas, F. J. Am. Chem. Soc. 2012, 134, 8968-8974 10.1021/ja302070k
10. Shekhar, M.; Wang, J.; Lee, W.-S.; Williams, W. D.; Kim, S. M.; Stach, E. A.; Miller, J. T.; Delgass, W. N.; Ribeiro, F. H. J. Am. Chem. Soc. 2012, 134, 4700-4708 10.1021/ja210083d
11. Campbell, C. T. Nat. Chem. 2012, 4, 597-598 10.1038/nchem.1412
12. Cargnello, M.; Doan-Nguyen, V. V. T.; Gordon, T. R.; Diaz, R. E.; Stach, E. A.; Gorte, R. J.; Fornasiero, P.; Murray, C. B. Science 2013, 341, 771-773 10.1126/science.1240148
13. Saavedra, J.; Doan, H. A.; Pursell, C. J.; Grabow, L. C.; Chandler, B. D. Science 2014, 345, 1599-1602 10.1126/science.1256018
14. Rodriguez, J. A.; Liu, P.; Stacchiola, D. J.; Senanayake, S. D.; White, M. G.; Chen, J. G. ACS Catal. 2015, 5, 6696-6706 10.1021/acscatal.5b01755
15. Ahmadi, M.; Mistry, H.; Cuenya, B. R. J. Phys. Chem. Lett. 2016, 7, 3519-3533 10.1021/acs.jpclett.6b01198
16. Hayek, K.; Kramer, R.; Paál, Z. Appl. Catal., A 1997, 162, 1-15 10.1016/S0926-860X(97)00243-3
17. Vojvodic, A.; Norskov, J. K. Natl. Sci. Rev. 2015, 2, 140-149 10.1093/nsr/nwv023
18. Greeley, J. Annu. Rev. Chem. Biomol. Eng. 2016, 7, 605-635 10.1146/annurev-chembioeng-080615-034413
19. Molina, L.; Hammer, B. Phys. Rev. Lett. 2003, 90, 206102 10.1103/PhysRevLett.90.206102
20. Molina, L. M.; Rasmussen, M. D.; Hammer, B. J. Chem. Phys. 2004, 120, 7673 10.1063/1.1687337
21. Green, I. X.; Tang, W.; Neurock, M.; Yates, J. T. Angew. Chem., Int. Ed. 2011, 50, 10186-10189 10.1002/anie.201101612
22. Song, W.; Hensen, E. J. M. Catal. Sci. Technol. 2013, 3, 3020 10.1039/c3cy00319a
23. Song, W.; Hensen, E. J. M. ACS Catal. 2014, 4, 1885-1892 10.1021/cs401206e
24. Duan, Z.; Henkelman, G. ACS Catal. 2015, 5, 1589-1595 10.1021/cs501610a
25. Kleis, J.; Greeley, J.; Romero, N. A.; Morozov, V. A.; Falsig, H.; Larsen, A. H.; Lu, J.; Mortensen, J. J.; Dułak, M.; Thygesen, K. S.; Nørskov, J. K.; Jacobsen, K. W. Catal. Lett. 2011, 141, 1067-1071 10.1007/s10562-011-0632-0
26. Li, L.; Larsen, A. H.; Romero, N. A.; Morozov, V. A.; Glinsvad, C.; Abild-Pedersen, F.; Greeley, J.; Jacobsen, K. W.; Nørskov, J. K. J. Phys. Chem. Lett. 2013, 4, 222-226 10.1021/jz3018286
27. Pacchioni, G. Phys. Chem. Chem. Phys. 2013, 15, 1737 10.1039/c2cp43731g
28. Zhao, Z.-J.; Li, Z.; Cui, Y.; Zhu, H.; Schneider, W. F.; Delgass, W. N.; Ribeiro, F.; Greeley, J. J. Catal. 2017, 345, 157-169 10.1016/j.jcat.2016.11.008
29. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15-50 10.1016/0927-0256(96)00008-0
30. Kresse, G.; Furthmüller, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
31. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
32. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396-1396 10.1103/PhysRevLett.78.1396
33. Blöchl, P. E. Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979 10.1103/PhysRevB.50.17953
34. Bader, R. F. Atoms in molecules; Wiley Online Library: Hoboken, NJ, 1990.
35. Sanville, E.; Kenny, S. D.; Smith, R.; Henkelman, G. J. Comput. Chem. 2007, 28, 899-908 10.1002/jcc.20575
36. Tang, W.; Sanville, E.; Henkelman, G. J. Phys.: Condens. Matter 2009, 21, 084204 10.1088/0953-8984/21/8/084204
37. Larsen, A.; Mortensen, J.; Blomqvist, J.; Castelli, I.; Christensen, R.; Dulak, M.; Friis, J.; Groves, M.; Hammer, B.; Hargus, C.; Hermes, E.; Jennings, P.; Jensen, P.; Kermode, J.; Kitchin, J.; Kolsbjerg, E.; Kubal, J.; Kaasbjerg, K.; Lysgaard, S.; Maronsson, J.; Maxson, T.; Olsen, T.; Pastewka, L.; Peterson, A.; Rostgaard, C.; Schiøtz, J.; Schütt, O.; Strange, M.; Thygesen, K.; Vegge, T.; Vilhelmsen, L.; Walter, M.; Zeng, Z.; Jacobsen, K. W. J. Phys.: Condens. Matter 2017, 10.1088/1361-648x/aa680e, published online: March, 21, 2017.
38. Bligaard, T.; Bullock, R. M.; Campbell, C. T.; Chen, J. G.; Gates, B. C.; Gorte, R. J.; Jones, C. W.; Jones, W. D.; Kitchin, J. R.; Scott, S. L. ACS Catal. 2016, 6, 2590-2602 10.1021/acscatal.6b00183
39. Kitchin, J. R.; Nørskov, J. K.; Barteau, M. A.; Chen, J. G. Phys. Rev. Lett. 2004, 93, 156801 10.1103/PhysRevLett.93.156801
40. Mavrikakis, M.; Hammer, B.; Nørskov, J. K. Phys. Rev. Lett. 1998, 81, 2819-2822 10.1103/PhysRevLett.81.2819
41. Hammer, B.; Nørskov, J. K. Nature 1995, 376, 238-240 10.1038/376238a0
42. Abild-Pedersen, F.; Greeley, J.; Studt, F.; Rossmeisl, J.; Munter, T. R.; Moses, P. G.; Skúlason, E.; Bligaard, T.; Nørskov, J. K. Phys. Rev. Lett. 2007, 99, 016105 10.1103/PhysRevLett.99.016105
43. Liu, Z.-P.; Gong, X.-Q.; Kohanoff, J.; Sanchez, C.; Hu, P. Phys. Rev. Lett. 2003, 91, 266102 10.1103/PhysRevLett.91.266102
44. Duan, Z.; Henkelman, G. Phys. Chem. Chem. Phys. 2016, 18, 5486-5490 10.1039/C5CP05558J
45. Schneider, W. F.; Hass, K. C.; Miletic, M.; Gland, J. L. J. Phys. Chem. B 2002, 106, 7405-7413 10.1021/jp0257496
46. Schneider, W. F. J. Phys. Chem. B 2004, 108, 273-282 10.1021/jp036323+
47. Metiu, H.; Chrétien, S.; Hu, Z.; Li, B.; Sun, X. J. Phys. Chem. C 2012, 116, 10439-10450 10.1021/jp301341t
48. Andersin, J.; Nevalaita, J.; Honkala, K.; Häkkinen, H. Angew. Chem., Int. Ed. 2013, 52, 1424-1427 10.1002/anie.201208443
49. Nilius, N.; Freund, H.-J. Acc. Chem. Res. 2015, 48, 1532-1539 10.1021/acs.accounts.5b00018
50. Pacchioni, G.; Giordano, L.; Baistrocchi, M. Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 94, 226104 10.1103/PhysRevB.72.115403
51. Giordano, L.; Martinez, U.; Sicolo, S.; Pacchioni, G. J. Chem. Phys. 2007, 127, 144713 10.1063/1.2794339
52. Grönbeck, H. J. Phys. Chem. B 2006, 110, 11977-11981 10.1021/jp0616415
53. Freund, H.-J.; Pacchioni, G. Chem. Soc. Rev. 2008, 37, 2224 10.1039/b718768h
54. Frondelius, P.; Hellman, A.; Honkala, K.; Häkkinen, H.; Grönbeck, H. Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 78, 085426 10.1103/PhysRevB.78.085426
55. Honkala, K. Surf. Sci. Rep. 2014, 69, 366-388 10.1016/j.surfrep.2014.09.002
56. Haynes, W. M. CRC handbook of chemistry and physics; CRC Press: Boca Raton, FL, 2014.
57. Michaelson, H. B. J. Appl. Phys. 1977, 48, 4729 10.1063/1.323539
58. Prada, S.; Giordano, L.; Pacchioni, G. J. Phys. Chem. C 2013, 117, 9943-9951 10.1021/jp401983m
59. Van den Bossche, M.; Grönbeck, H. J. Phys. Chem. C 2017, 121, 8390-8398 10.1021/acs.jpcc.6b12789
60. Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; Scuseria, G. E. J. Chem. Phys. 2006, 125, 224106 10.1063/1.2404663
61. Falsig, H.; Hvolbæk, B.; Kristensen, I. S.; Jiang, T.; Bligaard, T.; Christensen, C. H.; Nørskov, J. K. Angew. Chem., Int. Ed. 2008, 47, 4835-4839 10.1002/anie.200801479
62. Schumacher, N.; Boisen, A.; Dahl, S.; Gokhale, A.; Kandoi, S.; Grabow, L.; Dumesic, J.; Mavrikakis, M.; Chorkendorff, I. J. Catal. 2005, 229, 265-275 10.1016/j.jcat.2004.10.025
63. Williams, W. D.; Greeley, J. P.; Delgass, W. N.; Ribeiro, F. H. J. Catal. 2017, 347, 197-204 10.1016/j.jcat.2017.01.016
64. Li, L.; Abild-Pedersen, F.; Greeley, J.; Nørskov, J. K. J. Phys. Chem. Lett. 2015, 6, 3797-3801 10.1021/acs.jpclett.5b01746