Water adsorption and dissociation processes on small Mn-doped TiO 2 complexes

Journal of Physical Chemistry A

Volumn 118, Issue 3, 2014, Pages 598-605

  Lee, Choongkeun ^a   Aikens, Christine M ^a  

^a KANSAS STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYTIC POTENTIAL; CATALYTIC REACTIONS; DISSOCIATION ENERGIES; DISSOCIATION PROCESS; MOLECULAR ADSORPTION; REACTION ENERGY; REDUCTIVE COUPLINGS; WATER ADSORPTION;

ADSORPTION; ATOMS; CATALYSIS; CATALYTIC OXIDATION; DISSOCIATION; MANGANESE; METALLIC COMPOUNDS; TITANIUM DIOXIDE;

MANGANESE REMOVAL (WATER TREATMENT);

EID: 84893111654     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp410049j     Document Type: Article

References (32)

1. Vohs, J. M. Site Requirements for the Adsorption and Reaction of Oxygenates on Metal Oxide Surfaces Chem. Rev. 2013, 113, 4136-4163
2. Blomqvist, J.; Lehman, L.; Salo, P. CO Adsorption on Metal-Oxide Surfaces Doped with Transition-Metal Adatoms Phys. Status Solidi B 2012, 249, 1046-1057
3. Almeida, A. L.; Martins, J. B. L.; Taft, C. A.; Longo, E.; Lester, W. A., Jr. Ab initio and Semiempirical Studies of the Adsorption and Dissociation of Water on Pure, Defective, and Doped MgO (001) Surfaces J. Chem. Phys. 1998, 109, 3671
4. 2 Adsorption on Metal Surfaces J. Phys.: Condens. Matter 1997, 9, 3647
5. de Leeuw, N. H.; Watson, G. W.; Parker, S. C. Atomistic Simulation of the Effect of Dissociative Adsorption of Water on the Surface Structure and Stability of Calcium and Magnesium Oxide J. Phys. Chem. 1995, 99, 17219-17225
6. McCarthy, M. I.; Schenter, G. K.; Scamehorn, C. A.; Nicholas, J. B. Structure and Dynamics of the Water/MgO Interface J. Phys. Chem. 1996, 100, 16989-16995 (Pubitemid 126787134)
7. Chacon-Taylor, M. R.; McCarthy, M. I. Ab Initio Based Classical Electrostatic Potentials for the Interaction between Molecules and Surfaces J. Phys. Chem. 1996, 100, 7610-7616 (Pubitemid 126789441)
8. Wöll, C. Hydrogen Adsorption on Metal Oxide Surfaces: A Reinvestigation using He-Atom Scattering J. Phys.: Condens. Matter 2004, 16, S2981
9. Fujishima, A.; Honda, K. Electrochemical Photolysis of Water at a Semiconductor Electrode Nature 1972, 238, 37-38
10. Guhl, H.; Miller, W.; Reuter, K. Water Adsorption and Dissociation on SrTiO3(001) Revisited: A Density Functional Theory Study Phys. Rev. B 2010, 81, 155455 [8 pages]
11. 2 Top. Catal. 2010, 53, 423-430
12. n Clusters, n = 4, 8 J. Phys. Chem. 1996, 100, 18317-18321 (Pubitemid 126790136)
13. 4(111): Identification of Active Sites for Dissociation Chem. Phys. Lett. 1999, 314, 195-202 (Pubitemid 129556758)
14. 4 Photoelectrodes Phys. Chem. Chem. Phys. 2013, 15, 6499-6507
15. Wu, M.-C.; Estrada, C. A.; Corneille, J. S.; Goodman, D. W. Model Surface Studies of Metal Oxides: Adsorption of Water and Methanol on Ultrathin MgO Films on Mo(100) J. Chem. Phys. 1992, 96, 3892
16. 2(110): Evidence for Inequivalent Geminate OH Groups J. Phys. Chem. B 2006, 110, 21840-21845 (Pubitemid 44797291)
17. 2 Anatase (101) and (001) Surfaces Phys. Rev. Lett. 1998, 81, 2954-2957 (Pubitemid 128631834)
18. Lindan, P. J. D.; Zhang, C. Exothermic Water Dissociation on the Rutile TiO2(110) Surface Phys. Rev. B 2005, 72, 075439 [7 pages]
19. 2(001) Studied by Photoelectron Spectroscopy J. Phys. Chem. C 2008, 112, 16616-16621
20. 2 from First Principles J. Phys. Chem. C 2008, 112, 18677-18685
21. 2 Nanopowders with Remarkable Visible Light Photocatalytic Activity Mater. Lett. 2011, 65, 2051-2054
22. n (n = 2-5) Complexes Comput. Theor. Chem. 2013, 1013, 32-45
23. Te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. E. Chemistry with ADF J. Comput. Chem. 2001, 22, 931-967 (Pubitemid 32455733)
24. Becke, A. D. Density Functional Calculations of Molecular Bond Energies J. Chem. Phys. 1986, 84, 4524
25. Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098-3100
26. Perdew, J. P. Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas Phys. Rev. B 1986, 33, 8822-8824
27. Perdew, J. P. Erratum: Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas Phys. Rev. B 1986, 34, 7406
28. Chong, D. P.; Grüning, M.; Baerends, E. J. STO and GTO Field-Induced Polarization Functions for H to Kr J. Comput. Chem. 2003, 24, 1582-1589
29. Chong, D. P.; van Lenthe, E.; van Gisbergen, S. J. A.; Grüning, M.; Baerends, E. J. Even-Tempered Slater-Type Orbitals Revisited: From Hydrogen to Krypton J. Comput. Chem. 2004, 25, 1030-1036
30. 2n [ n = 2-5, m = 1 to (n-1)] Clusters J. Phys. Chem. A 2011, 115, 868-879
31. Pople, J. A.; Nesbet, R. K. Self-Consistent Orbitals for Radicals J. Chem. Phys. 1954, 22, 571
32. Bode, B. M.; Gordon, M. S. Macmolplt: A Graphical User Interface for GAMESS J. Mol. Graph. Model. 1999, 16, 133-138