CO2 Capture and Conversion on Rutile TiO2(110) in the Water Environment: Insight by First-Principles Calculations

Journal of Physical Chemistry Letters

Volumn 6, Issue 13, 2015, Pages 2538-2545

  Yin, Wen Jin ^a   Krack, Matthias ^b   Wen, Bo ^a   Ma, Shang Yi ^a   Liu, Li Min ^a  

^a BEIJING COMPUTATIONAL SCIENCE RESEARCH CENTER   (China)

^b PAUL SCHERRER INSTITUTE   (Switzerland)

Author keywords

CO2 capture; continuum solvation model; first principles; photocatalysis

Indexed keywords

ADSORPTION; CALCULATIONS; OXIDE MINERALS; PHOTOCATALYSIS; SOLUTIONS; SOLVATION; TITANIUM DIOXIDE;

ADSORPTION STRUCTURES; CONTINUUM SOLVATION MODELS; CONVERSION MECHANISM; FIRST PRINCIPLES; FIRST-PRINCIPLES CALCULATION; STABLE ADSORPTION; VALUABLE CHEMICALS; WATER ENVIRONMENTS;

CARBON DIOXIDE;

EID: 84947556561     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b00798     Document Type: Article

References (48)

1. Crabtree, G. W.; Lewis, N. S. Solar energy conversion Phys. Today 2007, 60, 37-42
2. Meinshausen, M.; Meinshausen, N.; Hare, W.; Raper, S. C.; Frieler, K.; Knutti, R.; Frame, D. J.; Allen, M. R. Greenhouse-gas emission targets for limiting global warming to 2 °C Nature 2009, 458, 1158-1162
3. Mikkelsen, M.; Jorgensen, M.; Krebs, F. C. The teraton challenge. A review of fixation and transformation of carbon dioxide Energy Environ. Sci. 2010, 3, 43-81
4. 2 on Ti-based heterogeneous catalysts: Current state, chemical physics-based insights and outlook Energy Environ. Sci. 2009, 2, 745-758
5. Inoue, T.; Fujishima, A.; Konishi, S.; Honda, K. Photoelectrocatalytic reduction of carbon dioxide in aqueous suspensions of semiconductor powders Nature 1977, 277, 637-638
6. Centi, G.; Perathoner, S. Opportunities and prospects in the chemical recycling of carbon dioxide to fuels Catal. Today 2009, 148, 191-205
7. Takeuchi, M.; Sakai, S.; Ebrahimi, A.; Matsuoka, M.; Anpo, M. Application of Highly Functional Ti-Oxide-Based Photocatalysts in Clean Technologies Top. Catal. 2009, 52, 1651-1659
8. 2(110) surface Phys. Rev. B 2005, 72, 075439(1)-075439(7)
9. 2(110) Phys. Rev. B 2010, 82, 161415/1-161415/4
10. Sun, C.; Liu, L.-M.; Selloni, A.; Lu, G. Q.; Smith, S. C. Titania-water interactions: A review of theoretical studies J. Mater. Chem. 2010, 20, 10319-10334
11. 2(110)-1 × 1 surface J. Am. Chem. Soc. 2012, 134, 9978-9985
12. 2, as a Probe of Photocatalytlc Reactions J. Phys. Chem. 1989, 93, 7300-7302
13. 2(100) single crystals under UV-irradiation Chem. Lett. 1994, 855-858
14. 2(110): A Low-Temperature Scanning Tunneling Microscopy Study J. Phys. Chem. C 2011, 115, 12095-12105
15. 2 to Fuel Catal. Surv. Asia 2009, 13, 30-40
16. 2 Photoreduction in Ti Silicalite Molecular Sieve by FT-IR Spectroscopy J. Phys. Chem. A 2000, 104, 7834-7839
17. 2O on various titanium oxide catalysts J. Electroanal. Chem. 1995, 396, 21-26
18. 2 J. Chem. Soc. 1995, 533-534
19. 2O oxidation utilizing semiconductor/complex hybrid photocatalysts J. Am. Chem. Soc. 2011, 133, 15240-15243
20. 2 ACS Appl. Mater. Interfaces 2011, 3, 2594-2600
21. 2(110)-1 × 1 J. Phys. Chem. C 2012, 116, 26322-26334
22. 2(110) J. Am. Chem. Soc. 2011, 133, 10066-10069
23. 2 surfaces: Studies with MIES and UPS (HeI/II) Surf. Sci. 2002, 507, 69-73
24. 4 on titania J. Am. Chem. Soc. 2011, 133, 3964-3971
25. 2 Using Metal Oxide Catalysts Ind. Eng. Chem. Res. 2012, 51, 11828-11840
26. 2 Nanocrystals: Comparison of Anatase, Rutile, and Brookite Polymorphs and Exploration of Surface Chemistry ACS Catal. 2012, 2, 1817-1828
27. 2 rutile (110): A dispersion-corrected DFT study J. Chem. Phys. 2012, 137, 074704/1-074704/16
28. 2O Surf. Sci. 1997, 400, 203-219
29. 2/SBA-15 composites Catal. Sci. Technol. 2012, 2, 2558-2568
30. 4 formation by addition of MgO Chem. Commun. (Cambridge) 2013, 49, 2451-2453
31. 2 adsorption-desorption dynamics Catal. Sci. Technol. 2014, 4, 1539-1546
32. 2 on anatase (101) surfaces Energy Environ. Sci. 2012, 5, 6196-6205
33. 2 Anions on Anatase (101) Surface J. Phys. Chem. C 2010, 114, 21474-21481
34. 2(101) Anatase J. Phys. Chem. C 2014, 118, 1628-1639
35. VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach Comput. Phys. Commun. 2005, 167, 103-128
36. Krack, M. Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals Theor. Chem. Acc. 2005, 114, 145-152
37. Goedecker, S.; Teter, M.; Hutter, J. Separable dual-space Gaussian pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
38. VandeVondele, J.; Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases J. Chem. Phys. 2007, 127, 114105
39. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
40. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu J. Chem. Phys. 2010, 132, 154104/1-154104/19
41. 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
42. Andreussi, O.; Dabo, I.; Marzari, N. Revised self-consistent continuum solvation in electronic-structure calculations J. Chem. Phys. 2012, 136, 064102/1-064102/20
43. Fattebert, J. L.; Gygi, F. Density functional theory for efficient ab initio molecular dynamics simulations in solution J. Comput. Chem. 2002, 23, 662-666
44. Fattebert, J. L.; Gygi, F. First-principles molecular dynamics simulations in a continuum solvent Int. J. Quantum Chem. 2003, 93, 139-147
45. Sha, Y.; Yu, T. H.; Liu, Y.; Merinov, B. V.; Goddard, W. A. Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction J. Phys. Chem. Lett. 2010, 1, 856-861
46. Sanchez, V. M.; Sued, M.; Scherlis, D. A. First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent J. Chem. Phys. 2009, 131, 174108/1-174108/10
47. 2(110) Surface: Free vs Trapped Hole J. Phys. Chem. C 2014, 118, 1027-1034
48. 2 Nanoparticles and Its Role in Methane Production J. Phys. Chem. C 2012, 116, 878-885