The effect of excess electron and hole on CO2 adsorption and activation on Rutile (110) surface

Scientific Reports

Volumn 6, Issue , 2016, Pages

  Yin, Wen Jin ^a   Wen, Bo ^a   Bandaru, Sateesh ^a   Krack, Matthias ^b   Lau, M W ^a,c   Liu, Li Min ^a  

^a BEIJING COMPUTATIONAL SCIENCE RESEARCH CENTER   (China)

^b PAUL SCHERRER INSTITUTE   (Switzerland)

^c Chengdu Green Energy and Green Manufacturing Technology R and D Center   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84982123801     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep23298     Document Type: Article

References (45)

1. Tu, W., Zhou, Y., & Zou, Z. Photocatalytic Conversion of CO2 into Renewable Hydrocarbon Fuels: State-of-The-Art Accomplishment, Challenges, and Prospects. Adv Mater 26, 4607-4626 doi: 10.1002/adma.201400087 (2014
2. Dhakshinamoorthy, A., Navalon, S., Corma, A., & Garcia, H. Photocatalytic CO2 reduction by TiO2 and related titanium containing solids. Energ Environ Sci 5, 9217-9233 doi: 10.1039/c2ee21948d (2012
3. Indrakanti, V. P., Kubicki, J. D., & Schobert, H. H. Photoinduced activation of CO2 on Ti-based heterogeneous catalysts: Current state, chemical physics-based insights and outlook. Energ Environ Sci 2, 745-758 doi: 10.1039/b822176f (2009
4. Liu, L. J., & Li, Y. Understanding the Reaction Mechanism of Photocatalytic Reduction of CO2 with H2O on TiO2-Based Photocatalysts: A Review. Aerosol Air Qual Res 14, 453-469 doi: 10.4209/aaqr.2013.06.0186 (2014
5. Burghaus, U. Surface chemistry of CO2 - Adsorption of carbon dioxide on clean surfaces at ultrahigh vacuum. Prog. Surf. Sci. 89, 161-217 doi: 10.1016/j.progsurf.2014.03.002 (2014
6. Krischok, S., Hofft, O., & Kempter, V. The chemisorption of H2O and CO2 on TiO2 surfaces: studies with MIES and UPS (HeI/II). Surf. Sci. 507, 69-73 doi: 10.1016/S0039-6028(02)01177-9 (2002
7. Inoue, T., Fujishima, A., Konishi, S., & Honda, K. Photoelectrocatalytic reduction of carbon dioxide in aqueous suspensions of semiconductor powders. Nature 277, 637-638 doi: 10.1038/277637a0 (1977
8. Dimitrijevic, N. M., et al. Role of water and carbonates in photocatalytic transformation of CO2 to CH4 on titania. J. Am. Chem. Soc. 133, 3964-3971 doi: 10.1021/ja108791u (2011
9. Yu, J., Low, J., Xiao, W., Zhou, P., & Jaroniec, M. Enhanced Photocatalytic CO2-Reduction Activity of Anatase TiO2 by Coexposed {001} and {101} Facets. J. Am. Chem. Soc. 136, 8839-8842 doi: 10.1021/ja5044787 (2014
10. Schneider, J., et al. Understanding TiO2 photocatalysis: mechanisms and materials. Chem. Rev. 114, 9919-9986 doi: 10.1021/cr5001892 (2014
11. Ma, Y., Wang, X., Chen, X., Han, H., & Li, C. Titanium Dioxide-Based Nanomaterials for Photocatalytic Fuel Generations. Chem. Rev. 114, 9987-10043 doi: 10.1021/cr500008u (2014
12. Henderson, M. A. Evidence for bicarbonate formation on vacuum annealed TiO2(110) resulting from a precursor-mediated interaction between CO2 and H2O. Surf. Sci. 400, 203-219 doi: 10.1016/S0039-6028(97)00863-7 (1997
13. Lo, C. C., Hung, C. H., Yuan, C. S., & Wu, J. F. Photoreduction of carbon dioxide with H2 and H2O over TiO2 and ZrO2 in a circulated photocatalytic reactor. Sol Energ Mat Sol C 91, 1765-1774 doi: 10.1016/j.solmat.2007.06.003 (2007
14. Varghese, O. K., Paulose, M., LaTempa, T. J., & Grimes, C. A. High-Rate Solar Photocatalytic Conversion of CO2 and Water apor to Hydrocarbon Fuels. Nano letters 9, 731-737 doi: 10.1021/nl803258p (2008
15. Indrakanti, V. P., Kubicki, J. D., & Schobert, H. H. Quantum Chemical Modeling of Ground States of CO2 Chemisorbed on Anatase (001), (101), and (010) TiO2 Surfaces. Energ Fuel 22, 2611-2618 doi: 10.1021/ef700725u (2008
16. Roy, S. C., Varghese, O. K., Paulose, M., & Grimes, C. A. Toward Solar Fuels: Photocatalytic Conversion of Carbon Dioxide to Hydrocarbons. Acs Nano 4, 1259-1278 doi: 10.1021/nn9015423 (2010
17. Liu, L., Zhao, H., Andino, J. M., & Li, Y. Photocatalytic CO2 Reduction with H2O on TiO2 Nanocrystals: comparison of Anatase, Rutile, and Brookite Polymorphs and Exploration of Surface Chemistry. ACS Catal. 2, 1817-1828 doi: 10.1021/cs300273q (2012
18. Rodriguez, M. M., Peng, X., Liu, L., Li, Y., & Andino, J. M. Apintu Density Functional Theory and Experimental Study of CO2 Interaction with Brookite TiO2. J. Phys. Chem. C 116, 19755-19764 doi: 10.1021/jp302342t (2012
19. Yui, T., et al. Photochemical reduction of CO2 using TiO2: effects of organic adsorbates on TiO2 and deposition of Pd onto TiO2. ACS Appl. Mater. Interfaces 3, 2594-2600 doi: 10.1021/am200425y (2011
20. Yamashita, H., Nishiguchi, H., Kamada, N., & Anpo, M. Photocatalytic Reduction Of Co2 With H2o On Tio2 And Cu/Tio2 Catalysts. Res. Chem. Intermed 20, 815-823 doi: 10.1163/156856794X00568 (1994
21. Sen, S., Liu, D., & Palmore, G. T. R. Electrochemical Reduction of CO2 at Copper Nanofoams. ACS Catal. 4, 3091-3095 doi: 10.1021/cs500522g (2014
22. Xie, S., Wang, Y., Zhang, Q., Fan, W., & Deng, W. Photocatalytic reduction of CO2 with H2O: significant enhancement of the activity of Pt-TiO2 in CH4 formation by addition of MgO. Chem. Commun. 49, 2451-2453 doi: 10.1039/c3cc00107e (2013
23. Ulagappan, N., & Frei, H. Mechanistic Study of CO2 Photoreduction in Ti Silicalite Molecular Sieve by FT-IR Spectroscopy. J. Phys. Chem. Apintu 104, 7834-7839 doi: 10.1021/jp001470i (2000
24. Mori, K., Yamashita, H., & Anpo, M. Photocatalytic reduction of CO2 with H2O on various titanium oxide photocatalysts. RSC Adv. 2, 3165 doi: 10.1039/c2ra01332k (2012
25. Lee, J., Sorescu, D. C., & Deng, X. Electron-induced dissociation of CO2 on TiO2(110). J. Am. Chem. Soc. 133, 10066-10069 doi: 10.1021/ja204077e (2011
26. Pipornpong, W., Wanbayor, R., & Ruangpornvisuti, V. Adsorption CO2 on the perfect and oxygen vacancy defect surfaces of anatase TiO2 and its photocatalytic mechanism of conversion to CO. Appl. Surf. Sci. 257, 10322-10328 doi: 10.1016/j.apsusc.2011.06.013 (2011
27. Sommerfeld, T., Meyer, H. D., & Cederbaum, L. S. Potential energy surface of the CO2- anion. Phys. Chem. Chem. Phys. 6, 42-45 doi: 10.1039/b312005h (2004
28. Indrakanti, V. P., Schobert, H. H., & Kubicki, J. D. Quantum Mechanical Modeling of CO2 Interactions with Irradiated Stoichiometric and Oxygen-Deficient Anatase TiO2 Surfaces: Implications for the Photocatalytic Reduction of CO2. Energ Fuel 23, 5247-5256 doi: 10.1021/ef9003957 (2009
29. Acharya, D. P., Camillone, N., & Sutter, P. CO2 Adsorption, Diffusion, and Electron-Induced Chemistry on Rutile TiO2(110): A Low-Temperature Scanning Tunneling Microscopy Study. J. Phys. Chem. C 115, 12095-12105 doi: 10.1021/jp202476v (2011
30. Tan, S., et al. CO2 dissociation activated through electron attachment on the reduced rutile TiO2(110)-1 ? 1 surface. Phys. Rev. B 84, 155418(1)-155418(5) doi: 10.1103/PhysRevB.84.155418 (2011
31. He, H. Y., Zapol, P., & Curtiss, L. A. Apintu Theoretical Study of CO2 Anions on Anatase (101) Surface. J. Phys. Chem. C 114, 21474-21481 doi: 10.1021/jp106579b (2010
32. He, H., Zapol, P., & Curtissa, L. A. Computational screening of dopants for photocatalytic two-electron reduction of CO2 on anatase (101) surfaces. Energ Environ Sci 5, 6196-6205 doi: 10.1039/c2ee02665a/ (2012
33. Yin, W. J., Krack, M., Wen, B., Ma, S., & Liu, L. CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles Calculations. J. Phys. Chem. Lett, 2538-2545 doi: 10.1021/acs.jpclett.5b00798 (2015
34. Sorescu, D. C., Lee, J., Al-Saidi, W. A., & Jordan, K. D. Coadsorption properties of CO2 and H2O on TiO2 rutile (110): a dispersioncorrected DFT study. J. Chem. Phys. 137, 074704(1)-074704(16) doi: 10.1063/1.4739088 (2012
35. Sun, C., Liu, L. M., Selloni, A., Lu, G., & Smith, S. C. Titania-water interactions: a review of theoretical studies. J. Mater. Chem. 20, 10319 doi: 10.1039/c0jm01491e (2010
36. Tan, S., et al. CO2 dissociation activated through electron attachment on the reduced rutile TiO2(110)-1 ? 1 surface. Phys. Rev. B 84, 155418(1)-155418(5) doi: 10.1103/PhysRevB.84.155418 (2011
37. Vondele, V., et al. Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Comput. Phys. Commun. 167, 103-128, http://dx.doi.org/10.1016/j.cpc.2004.12.014 (2005
38. Goedecker, S., Teter, M., & Hutter, J. Separable dual-space Gaussian pseudopotentials. Phys. Rev. B 54, 1703-1710, http://dx.doi. org/10.1103/PhysRevB.54.1703 (1996
39. Krack, M. Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. Theor Chem Acc 114, 145-152 doi: 10.1007/s00214-005-0655-y (2005
40. VandeVondele, J., & Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J. Chem. Phys. 127, 114105(1)-114105(9) doi: 10.1063/1.2770708 (2007
41. Perdew, J., Burke, K., & Matthias, H. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865-3868, http://dx.doi.org/10.1103/PhysRevLett.77.3865 (1996
42. Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. Apintu consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 132, 154104(1)-154104(19) doi: 10.1063/1.3382344 (2010
43. Ji, Y., Wang, B., & Luo, Y. Location of Trapped Hole on Rutile-TiO2(110) Surface and Its Role in Water Oxidation. J. Phys. Chem. C 116, 7863-7866 doi: 10.1021/jp300753f (2012
44. Henkelman, Uberuaga, G., Jonsson, B. P., & Hannes. Apintu climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 113, 9901-9904, http://dx.doi.org/10.1063/1.1329672 (2000
45. Di Valentin, C., Pacchioni, G., & Selloni, A. Electronic Structure of Defect States in Hydroxylated and Reduced Rutile TiO2(110) Surfaces. Phys. Rev. Lett. 97, 166803(1)-166803(4) doi: 10.1103/PhysRevLett.97.166803 (2006