Mechanism of oxygen exchange between CO2 and TiO 2(101) anatase

Journal of Physical Chemistry C

Volumn 118, Issue 3, 2014, Pages 1628-1639

  Sorescu, Dan C ^a   Civiš, Svatopluk ^b   Jordan, Kenneth D ^a,c  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^b J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^c UNIVERSITY OF PITTSBURGH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; DISPERSION INTERACTION; INTERMEDIATE SPECIE; OXYGEN EXCHANGE; REACTION BARRIERS; ROOM TEMPERATURE; SPECIFIC VALUES; SURFACE OXYGEN;

COULOMB INTERACTIONS; ENERGY GAP; OXYGEN; SURFACE DEFECTS; TITANIUM DIOXIDE;

CARBON DIOXIDE;

EID: 84893059205     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp410420e     Document Type: Article

References (74)

1. Carbon Dioxide as Chemical Feedstock; Wiley-VCH Verlag: Weinheim, Germany, 2010.
2. 2 Emission Reduction from Industrial Flue Gas Streams Ind. Eng. Chem. Res. 2006, 45, 2558-2568
3. 2 Photocatalytic Reactions: Design of New Photocatalysts J. Phys. Chem. C 2007, 111, 5259-5275
4. 2 Photocatalysis and Related Surface Phenomena Surf. Sci. Rep. 2008, 63, 515-582
5. Zhang, J. Z. Metal Oxide Nanomaterials for Solar Hydrogen Generation from Photoelectrochemical Water Splitting MRS Bull. 2011, 36, 48-55
6. 3, BC and Other Major Contributors to Climate Change J. Photochem. Photobiol. C: Photochem. Rev. 2011, 12, 1-19
7. Roy, S. C.; Varghese, O. K.; Paulose, M.; Grimes, C. A. Toward Solar Fuels: Photocatalytic Conversion of Carbon Dioxide to Hydrocarbons ACS Nano 2010, 4, 1259-1278
8. 2 Based Catalysts Chem. Pap. 2008, 62, 1-9
9. 2(110): New Studies of the Proposed Mechanism Chem. Phys. Lett. 2004, 393, 28-30
10. 2 J. Phys. Chem. 1987, 91, 2895-2897
11. Yanagisawa, Y.; Ota, Y. Thermal and Photo-Stimulated Desorption of Chemisorbed Oxygen Molecules from Titanium-Dioxide Surfaces Surf. Sci. 1991, 254, L433-L436
12. 2 and Metal (Zn and Ti) Oxide Powders Energy Convers. Manage. 1995, 36, 443-446
13. 2 Surfaces Appl. Phys. Lett. 1994, 64, 3343-3344
14. 2 Single-Crystal Surfaces Langmuir 1996, 12, 5093-5098
15. 2 J. Phys. Chem. B 2002, 106, 11240-11245
16. 2(110): Effects on Au Mobility and the Isotope Exchange Reaction J. Phys. Chem. C 2008, 112, 9006-9015
17. 2 J. Catal. 1999, 181, 155-159
18. 2(110) J. Phys. Chem. B 2003, 107, 534-545
19. 2 and Semiconductor Oxides, a Characterization Method That Deserves Not to Be Overlooked Res. Chem. Intermediat. 2007, 33, 239-250
20. 2 Interfaces ChemPhysChem 2011, 12, 901-907
21. 2 Degussa P25 Surface Upon UV-Vis Irradiation J. Phys. Chem. C 2012, 116, 23332-23341
22. 2 Phys. Chem. Chem. Phys. 2011, 13, 11583-11586
23. 2 J. Phys. Chem. C 2011, 115, 11156-11162
24. 2 Nanoparticles J. Phys. Chem. C 2012, 116, 11200-11205
25. 2 Anatase (101) Surface Phys. Rev. B 2000, 62, R16334-R16336
26. 2(101) Phys. Rev. Lett. 2009, 102 106105
27. 2(101) J. Chem. Phys. 2009, 131, 054703
28. 2 Anatase (101) Surface Phys. Rev. Lett. 2012, 109 136103
29. 2 Anatase (101) Science 2013, 341, 988-991
30. 2 Nanocrystal Using Various Calcination Atmospheres as the First Step for Surface Defect Creation and Its Application in Photocatalysis Appl. Surf. Sci. 2007, 253, 3849-3855
31. 2 Nanocrystal by Using Sol-Gel Technique Appl. Surf. Sci. 2008, 255, 2759-2766
32. 2(110): Temperature-Programmed Desorption J. Phys. Chem. B 2003, 107, 11700-11704
33. 2(101) Anatase: A Dispersion-Corrected Density Functional Theory Study J. Chem. Phys. 2011, 135 124701
34. 2(110) Rutile: Insight from Dispersion-Corrected Density Functional Theory Calculations and Scanning Tunneling Microscopy Experiments J. Chem. Phys. 2011, 134 104707
35. 2(110) J. Am. Chem. Soc. 2011, 133, 10066-10069
36. 2(110) Surface J. Phys. Chem. Lett. 2011, 2, 3114-3117
37. 2 Rutile (110): A Dispersion-Corrected DFT Study J. Chem. Phys. 2012, 137 074704
38. Perdew, J. P.; Zunger, A. Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems Phys. Rev. B 1981, 23, 5048-5079
39. 2(110) Surfaces Phys. Rev. Lett. 2006, 97 166803
40. Becke, A. D. A New Mixing of Hartree-Fock and Local Density-Functional Theories J. Chem. Phys. 1993, 98, 1372-1377
41. Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
42. Lee, C. T.; Yang, W. T.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron-Density Phys. Rev. B 1988, 37, 785-789
43. Adamo, C.; Barone, V. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model J. Chem. Phys. 1999, 110, 6158-6170
44. Georges, A.; Kotliar, G.; Krauth, W.; Rozenberg, M. J. Dynamical Mean-Field Theory of Strongly Correlated Fermion Systems and the Limit of Infinite Dimensions Rev. Mod. Phys. 1996, 68, 13-125
45. Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Band Theory and Mott Insulators: Hubbard U Instead of Stoner I Phys. Rev. B 1991, 44, 943-954
46. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U Study Phys. Rev. B 1998, 57, 1505-1509
47. 2 Using GGA and GGA+U Calculations Physica B 2012, 407, 3610-3616
48. 2: Comparison of Standard GGA, GGA+U, and Hybrid DFT Calculations J. Chem. Phys. 2008, 129, 154113
49. 2: A Comparison of Rutile and Anatase from GGA+U Calculations J. Phys. Chem. C 2010, 114, 2321-2328
50. 2 ChemPhysChem 2010, 11, 2606-2611
51. 2 Anatase (101) Surface Physica B 2011, 406, 3841-3846
52. 2 Polymorphs J. Chem. Phys. 2011, 135 054503
53. Hu, Z.; Metiu, H. Choice of U for DFT+U Calculations for Titanium Oxides J. Phys. Chem. C 2011, 115, 5841-5845
54. Lutfalla, S.; Shapovalov, V.; Bell, A. T. Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce J. Chem. Theory. Comput. 2011, 7, 2218-2223
55. 2 Rutile (110) Surface Surf. Sci. 2007, 601, 5034-5041
56. Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
57. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
58. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
59. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
60. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
61. Tkatchenko, A.; Scheffler, M. Accurate Molecular van der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Phys. Rev. Lett. 2009, 102 073005
62. Al-Saidi, W. A.; Voora, V. K.; Jordan, K. D. An Assessment of the vdW-TS Method for Extended Systems J. Chem. Theory. Comput. 2012, 8, 1503-1513
63. Burdett, J. K.; Hughbanks, T.; Miller, G. J.; Richardson, J. W.; Smith, J. V. Structural Electronic Relationships in Inorganic Solids: Powder Neutron-Diffraction Studies of the Rutile and Anatase Polymorphs of Titanium-Dioxide at 15 and 295 K J. Am. Chem. Soc. 1987, 109, 3639-3646
64. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
65. Jónsson, H.; Mills, G.; Jacobsen, K. W. Nudged Elastic Band Method for Finding Minimum Enery Paths of Transitions. In Computer Simulation of Rare Events and Dynamics of Classical and Quantum Condensed-Phase Systems: Classical and Quantum Dynamics in Condensed Phase Simulations; World Scientific: Singapore, 1998; p 385.
66. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113, 9901-9904
67. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: New York, 1994.
68. Sanville, E.; Kenny, S. D.; Smith, R.; Henkelman, G. Improved Grid-Based Algorithm for Bader Charge Allocation J. Comput. Chem. 2007, 28, 899-908
69. 2 J. Mater. Chem. C 2013, 1, 3736-3746
70. 2 Photocatalysts. In On Solar Hydrogen & Nanotechnology; Vayssieres, L., Ed.; John Wiley & Sons: Singapore, 2009; pp 189-238.
71. Baltrusaitis, J.; Schuttlefield, J.; Zeitler, E.; Grassian, V. H. Carbon Dioxide Adsorption on Oxide Nanoparticle Surfaces Chem. Eng. J. 2011, 170, 471-481
72. 2 Nanoparticles Studied by UV Raman Spectroscopy and FT-IR Spectroscopy J. Phys. Chem. C 2008, 112, 7710-7716
73. 2 Phys. Rev. B 2000, 61, 14414-14419
74. Gibson, D. H. Carbon Dioxide Coordination Chemistry: Metal Complexes and Surface-Bound Species. What Relationships? Coord. Chem. Rev. 1999, 185-6, 335-355