Oxygen atom exchange between gaseous CO2 and TiO2 nanoclusters

Journal of Physical Chemistry C

Volumn 119, Issue 7, 2015, Pages 3605-3612

  Civiš, Svatopluk ^a   Ferus, Martin ^a   Zukalová, Markéta ^a   Zukal, Arnošt ^a   Kavan, Ladislav ^a   Jordan, Kenneth D ^b,c   Sorescu, Dan C ^c,d  

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

^b UNIVERSITY OF PITTSBURGH   (United States)

^c NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^d University of Pittsburgh   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; LIGHT ABSORPTION; NANOCLUSTERS; NANOCRYSTALLINE MATERIALS; NANOCRYSTALS; OXIDE MINERALS; OXYGEN; SINGLE CRYSTALS;

ACTIVATION BARRIERS; CALCINATION TEMPERATURE; CLUSTER-LIKE STRUCTURE; CRYSTALLINE SAMPLES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FOURIER TRANSFORM INFRARED ABSORPTION; HIGH SURFACE AREA; NANOCRYSTALLINE TIO2;

TITANIUM DIOXIDE;

EID: 84923320534     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp512059b     Document Type: Article

References (51)

1. Chen, X.; Shen, S.; Guo, L.; Mao, S. S. Semiconductor-Based Photocatalytic Hydrogen Generation Chem. Rev. 2010, 110, 6503-6570
2. Chen, X.; Mao, S. S. Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications Chem. Rev. 2007, 107, 2891-2959
3. Froeschl, T.; Hoermann, U.; Kubiak, P.; Kucerova, G.; Pfanzelt, M.; Weiss, C. K.; Behm, R. J.; Huesing, N.; Kaiser, U.; Landfester, K. High Surface Area Crystalline Titanium Dioxide: Potential and Limits in Electrochemical Energy Storage and Catalysis Chem. Soc. Rev. 2012, 41, 5313-5360
4. Jiang, C.; Zhang, J. Nanoengineering Titania for High Rate Lithium Storage: A Review J. Mater. Sci. Technol. (Shenyang, China) 2013, 29, 97-122
5. Kavan, L. Electrochemistry of Titanium Dioxide: Some Aspects and Highlights Chem. Rec. 2012, 12, 131-142
6. Hagfeldt, A.; Boschloo, G.; Sun, L.; Kloo, L.; Pettersson, H. Dye-Sensitized Solar Cells Chem. Rev. 2010, 110, 6595-6663
7. Chen, H.; Nanayakkara, C. E.; Grassian, V. H. Titanium Dioxide Photocatalysis in Atmospheric Chemistry Chem. Rev. 2012, 112, 5919-5948
8. Diebold, U. The Surface Science of Titanium Dioxide Surf. Sci. Rep. 2003, 48, 53-229
9. Greiner, M. T.; Helander, M. G.; Tang, W.-M.; Wang, Z.-B.; Qiu, J.; Lu, Z.-H. Universal Energy-Level Alignment of Molecules on Metal Oxides Nat. Mater. 2012, 11, 76-81
10. 4 on Titania J. Am. Chem. Soc. 2011, 133, 3964-3971
11. Centi, G.; Perathoner, S. Opportunities and Prospects in the Chemical Recycling of Carbon Dioxide to Fuels Catal. Today 2009, 148, 191-205
12. Jeyalakshmi, V.; Mahalakshmy, R.; Krishnamurthy, K. R.; Viswanathan, B. Application of Photo Catalysis for Mitigation of Carbon Dioxide Res. Chem. Intermed. 2013, 39, 2565-2602
13. 2O Gas Mixtures Chem. Phys. Lett. 2004, 386, 169-173
14. 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
15. 3+ Species J. Phys. Chem. C 2009, 113, 20543-20552
16. Wendt, S.; Sprunger, P. T.; Lira, E.; Madsen, G. K. H.; Li, Z.; Hansen, J. O.; Matthiesen, J.; Blekinge-Rasmussen, A.; Laegsgaard, E.; Hammer, B. The Role of Interstitial Sites in the Ti3d Defect State in the Band Gap of Titania Science 2008, 320, 1755-1759
17. Kavan, L.; Grätzel, M.; Gilbert, S. E.; Klemenz, C.; Scheel, H. J. Electrochemical and Photoelectrochemical Investigation of Single-Crystal Anatase J. Am. Chem. Soc. 1996, 118, 6716-6723
18. 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
19. 2 Nanocrystal by Using Sol-Gel Technique Appl. Surf. Sci. 2008, 255, 2759-2766
20. 2 Anatase J. Electroanal. Chem. 2004, 566, 73-83
21. 2 Films by Electrochemical Doping: Impact on Photoelectrocatalytic and Photovoltaic Performance J. Phys. Chem. C 2013, 117, 1561-1570
22. 2 Anatase (101) Surface Phys. Rev. Lett. 2012, 109, 136103
23. 2 Reduction at Titania Surface J. Am. Chem. Soc. 2012, 134, 20266-20269
24. 2(101) Anatase J. Phys. Chem. C 2014, 118, 1628-1639
25. 2) n Nanoparticles with n = 10-16 J. Phys. Chem. C 2007, 111, 16808-16817
26. 2) Phys. Chem. Chem. Phys. 2011, 13, 11583-11586
27. 2) J. Phys. Chem. C 2011, 115, 11156-11162
28. Brunauer, S.; Emmett, P. H.; Teller, E. Adsorption of Gases in Multimolecular Layers J. Am. Chem. Soc. 1938, 60, 309-319
29. -1 Domain: Transitions Involving f-, g-, and h-States. Astron. Astrophys. 2012, 541.
30. Sovová, K.; Dryahina, K.; Spanel, P.; Kyncl, M.; Civiš, S. A Study of the Composition of the Products of Laser-Induced Breakdown of Hexogen, Octogen, Pentrite and Trinitrotoluene Using Selected Ion Flow Tube Mass Spectrometry and UV-Vis Spectrometry Analyst 2010, 135, 1106-1114
31. Harris, F. J. On the Use of Windows for Harmonic Analysis with the Discrete Fourier Transform Proc. IEEE 1978, 66, 51-83
32. OPUS Spectroscopic Software, version 6; Bruker Optic GmbH, 2006; www.brukeroptics.com.
33. Kresse, G.; Furthmuller, 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
34. 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
35. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
36. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
37. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
38. 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
39. 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, 73005
40. 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
41. 2(110) Rutile: Insight from Dispersion-Corrected Density Functional Theory Calculations and Scanning Tunneling Microscopy Experiments J. Chem. Phys. 2011, 134, 104707
42. 2 Rutile (110): A Dispersion-Corrected DFT Study J. Chem. Phys. 2012, 137, 074704
43. 2(101) Anatase: A Dispersion-Corrected Density Functional Theory Study J. Chem. Phys. 2011, 135, 124701
44. Winprof 2000; Galaxian Programing Company, 2000.
45. Rothman, L. S.; Gordon, I. E.; Babikov, Y.; Barbe, A.; Benner, D. C.; Bernath, P. F.; Birk, M.; Bizzocchi, L.; Boudon, V.; Brown, L. R. The HITRAN2012 Molecular Spectroscopic Database J. Quant. Spectrosc. Radiat. Transfer 2013, 130, 4-50
46. 2 Nanoparticles J. Phys. Chem. B 2005, 109, 15741-15748
47. 2 Nanoparticles J. Phys. Chem. C 2012, 116, 11200-11205
48. 2/gas Interface Reactions Opt. Mater. (Amsterdam, Neth.) 2013, 36, 159-162
49. 2 (anatase) Electrodes: Surface Morphology, Adsorption, and Electrochemical Properties J. Electrochem. Soc. 1996, 143, 394-400
50. 2 Clusters Phys. Rev. Lett. 2012, 108, 106801
51. Gibson, D. H. Carbon Dioxide Coordination Chemistry: Metal Complexes and Surface-Bound Species. What Relationships? Coord. Chem. Rev. 1999, 185-6, 335-355