First-principles characterization of formate and carboxyl adsorption on stoichiometric CeO2(111) and CeO2(110) surfaces

Journal of Energy Chemistry

Volumn 22, Issue 3, 2013, Pages 524-532

  Mei, Donghai ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

Adsorption; Carboxyl; Cerium oxide; Density functional theory; Formate

Indexed keywords

ADSORPTION; CALCULATIONS; CHARGE TRANSFER;

ADSORPTION ENERGIES; CARBOXYL; CERIUM OXIDES; FORMATE; GEOMETRICAL CONFIGURATIONS; MOLECULAR ADSORPTION; PERIODIC DENSITY FUNCTIONAL THEORY; POSITIVELY CHARGED;

DENSITY FUNCTIONAL THEORY;

EID: 84879876040     PISSN: 20954956     EISSN: None     Source Type: Journal    
DOI: 10.1016/S2095-4956(13)60069-8     Document Type: Article

References (41)

1. Rodriguez J A, Graciani J, Evans J, Park J B, Yang F, Stacchiola D, Senanayake S D, Ma S G, Pérez M, Liu P, Sanz J F, Hrbek J. Angew Chem Int Ed, 2009, 48: 8047
2. Rodriguez J A, Ma S, Liu P, Hrbek J, Evans J, Perez M. Science, 2007, 318: 1757
3. Shido T, Iwasawa Y. J Catal, 1993, 141: 71
4. Stubenrauch J, Brosha E, Vohs J M. Catal Today, 1996, 28: 431
5. Tibiletti D, Amieiro-Fonseca A, Burch R, Chen Y, Fisher J M, Goguet A, Hardacre C, Hu P, Thompsett A. J Phys Chem B, 2005, 109: 22553
6. Burch R. Phys Chem Chem Phys, 2006, 8: 5483
7. Fu Q, Saltsburg H, Flytzani-Stephanopoulos M. Science, 2003, 301: 935
8. Smith R J B, Loganathan M, Shantha M S. Int J Chem React Eng, 2010, (8): R4
9. Ratnasamy C, Wagner J P. Catal Rev-Sci Eng, 2009, 51: 325
10. Meunier F C, Goguet A, Hardacre C, Burch R, Thompsett D. J Catal, 2007, 252: 18
11. Senanayake S D, Mullins D R. J Phys Chem C, 2008, 112: 9744
12. Li C, Sakata Y, Arai T, Domen K, Maruya K I, Onishi T. J Chem Soc-Faraday Trans I, 1989, 85: 1451
13. Li C, Sakata Y, Arai T, Domen K, Maruya K, Onishi T. J Chem Soc-Faraday Trans I, 1989, 85: 929
14. Li C, Domen K, Maruya K, Onishi T. J Catal, 1990, 125: 445
15. Gordon W O, Xu Y, Mullins D R, Overbury S H. Phys Chem Chem Phys, 2009, 11: 11171
16. Vayssilov G N, Mihaylov M, Petkov P S, Hadjiivanov K I, Neyman K M. J Phys Chem C, 2011, 115: 23435
17. Kresse G, Furthmuller J. Comput Mater Sci, 1996, 6: 15
18. Kresse G, Furthmuller J. Phys Rev B, 1996, 54: 11169
19. Blochl P E. Phys Rev B, 1994, 50: 17953
20. Kresse G, Joubert D. Phys Rev B, 1999, 59: 1758
21. Perdew J P, Burke K, Ernzerhof M. Phys Rev Lett, 1996, 77: 3865
22. Mei D H, Deskins N A, Dupuis M, Ge Q F. J Phys Chem C, 2007, 111: 10514
23. Mei D H, Deskins N A, Dupuis M, Ge Q F. J Phys Chem C, 2008, 112: 4257
24. Mei D H, Deskins N A, Dupuis M. Surf Sci, 2007, 601: 4993
25. Feng X D, Sayle D C, Wang Z L, Paras M S, Santora B, Sutorik A C, Sayle T X T, Yang Y, Ding Y, Wang X D, Her Y S. Science, 2006, 312: 1504
26. Nolan M, Grigoleit S, Sayle D C, Parker S C, Watson GW. Surf Sci, 2005, 576: 217
27. Skorodumova N V, Baudin M, Hermansson K. Phys Rev B, 2004, 69: 075401
28. Yang Z X, Woo T K, Baudin M, Hermansson K. J Chem Phys, 2004, 120: 7741
29. Barteau M A. Chem Rev, 1996, 96: 1413
30. Shido T, Iwasawa Y. J Catal, 1992, 136: 493
31. Binet C, Daturi M, Lavalley J C. Catal Today, 1999, 50: 207
32. Pozdnyakova O, Teschner D, Wootsch A, Kröhnert J, Steinhauer B, Sauer H, Toth L, Jentoft F C, Knop-Gericke A, Paál Z, Schlögl R. J Catal, 2006, 237: 1
33. Jacox M E. J Chem Phys, 1988, 88: 4598
34. Bader R F W. Acc Chem Res, 1985, 18: 9
35. Henkelman G, Arnaldsson A, Jonsson H. Comput Mater Sci, 2006, 36: 354
36. Peles A. J Mater Sci, 2012, 47: 7542
37. Ganduglia-Pirovano MV, Da Silva J L F, Sauer J. Phys Rev Lett, 2009, 102: 026101
38. Esch F, Fabris S, Zhou L, Montini T, Africh C, Fornasiero P, Comelli G, Rosei R. Science, 2005, 309: 752
39. Trovarelli A. Catal Rev-Sci Eng, 1996, 38: 439
40. Huang M, Fabris S. J Phys Chem C, 2008, 112: 8643
41. Lutfalla S, Shapovalov V, Bell A T. J Chem Theory Comput, 2011, 7: 2218