Migration and oxidation of vanadium atom and dimer supported on anatase TiO2(1 0 1) surface
Source abstract
Abstract
Abstract The migration and oxidation of single V atom and V2 dimer on the anatase TiO2(1 0 1) surface are systematically studied based on density functional theory (DFT) calculations. For a single V atom, migration on the surface is almost impossible at room temperature while diffusion between surface and subsurface is easy in ultra-high vacuum (UHV) conditon. Without O attraction, single V atom prefers to stay at subsurface interstitial sites. But in oxygen condition, the subsurface interstitial V atom will easily diffuse to the surface and be oxidized into VOn (n = 1–3) monomers. The V2 dimer is dynamically stable on the TiO2(1 0 1) surface and favors to be embedded in the surface layer in UHV condition. However, it can be easily decomposed and oxidized into VOn monomers in the condition of O2. Our results offer an deep insight for the formation mechanism of sublayer vadanium oxides on TiO2 support, and will be instructive for synthesizing desired VOx/TiO2 catalysts.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Catalytic Processes in Materials Science · Catalysis and Oxidation Reactions · Transition Metal Oxide Nanomaterials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (37)
Show source-provided references
1. Trends in NOx abatement: A review10.1016/j.scitotenv.2010.06.001 ↗
2. D.M. Mostaghel, State Reactions to the Trading of Emissions Allowances Under Title IV of the Clean Air Act Amendments of 1990, B.c.envtl.aff.l.rev, 22 (1995) 201-224.
3. Present status and perspectives in de-NOx SCR catalysis10.1016/S0926-860X(01)00832-8 ↗
4. Fundamentals of industrial catalytic processes10.1016/S0926-860X(00)00694-3 ↗
5. Vanadium oxide nanostructures on another oxide: the viewpoint from model catalysts studies10.1016/j.ccr.2014.12.015 ↗
6. Catalysis science of supported vanadium oxide catalysts10.1039/c3dt50692d ↗
7. A Perspective on the Selective Catalytic Reduction (SCR) of NO with NH3 by Supported V2O5–WO3/TiO2 Catalysts10.1021/acscatal.8b01357 ↗
8. Effect of Dispersion State and Surface Properties of Supported Vanadia on the Activity of V2O5/TiO2 Catalysts for the Selective Catalytic Reduction of NO by NH310.1016/S1872-2067(11)60365-3 ↗
9. Structure of Isolated Vanadia and Titania: A Deep UV Raman, UV–Vis, and IR Spectroscopic Study10.1021/acs.jpcc.5b10317 ↗
10. Reactivity of monolayer V2O5 films on TiO2(110) produced via the oxidation of vapor-deposited vanadium10.1016/S0039-6028(03)00006-2 ↗
11. STM characterization of size-selected V1, V2, VO, and VO2 clusters on a TiO2(110)-(1×1) surface at room temperature10.1016/j.susc.2011.02.016 ↗
12. Computational Study of Structure and Reactivity of Oligomeric Vanadia Clusters Supported on Anatase and Rutile TiO2 Surfaces10.1021/acs.jpcc.5b02486 ↗
13. The surface science of titanium dioxide10.1016/S0167-5729(02)00100-0 ↗
14. VOx (x = 1–4) Submonolayers Supported on Rutile TiO2 (110) and CeO2 (111) Surfaces: The Structure, the Charge of the Atoms, the XPS Spectrum, and the Equilibrium Composition in the Presence of Oxygen10.1021/jp074481l ↗
15. STM characterization of size-selected V1, V2, VO and VO2 clusters on a TiO2 (110)-(1 x 1) surface at room temperature10.1016/j.susc.2011.02.016 ↗
16. Atomic Structure and Special Reactivity Toward Methanol Oxidation of Vanadia Nanoclusters on TiO2(110)
17. Stability of V2O5 Supported on Titania in the Presence of Water, Bulk Oxygen Vacancies, and Adsorbed Oxygen Atoms10.1021/acs.jpcc.7b00745 ↗
18. Chemical and mechanistic aspects of the selective catalytic reduction of NOx by ammonia over oxide catalysts: A review10.1016/S0926-3373(98)00040-X ↗
19. Mechanism by which Tungsten Oxide Promotes the Activity of Supported V2O5/TiO2 Catalysts for NOX Abatement: Structural Effects Revealed by 51V MAS NMR Spectroscopy10.1002/ange.201904503 ↗
20. Location and activity of VOx species on TiO2 particles for NH3-SCR catalysis10.1016/j.apcatb.2020.119337 ↗
21. Coverage-dependent structure and reactivity of vanadia clusters supported on anatase TiO2(101) surface10.1016/j.apsusc.2020.148774 ↗
22. Facile embedding of single vanadium atoms at the anatase TiO2(101) surface10.1039/C6CP06965G ↗
23. NH3 adsorption on anatase-TiO2(101)10.1063/1.5021407 ↗
24. Coverage-dependent oxidation and reduction of vanadium supported on anatase TiO2(101)10.1016/j.jcat.2018.01.016 ↗
25. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points10.1063/1.1323224 ↗
26. Adsorption and dissociation of ammonia on clean and metal-covered TiO2 rutile (110) surfaces: A comparative DFT study10.1016/j.apcatb.2011.06.010 ↗
27. Computational study on the reactions of H2O2 on TiO2 anatase (101) and rutile (110) surfaces10.1002/jcc.21686 ↗
28. Adsorption and diffusion studies of an O adatom on anatase surfaces with first principles calculations10.1016/j.commatsci.2012.05.065 ↗
29. Ab initio molecular dynamics for liquid metals, Physical review
30. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Physical review
31. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
32. The geometric minimum action method for computing minimum energy paths10.1063/1.2833040 ↗
33. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
34. Optimization methods for finding minimum energy paths10.1063/1.2841941 ↗
35. Paths to which the Nudged Elastic Band Converges10.1002/jcc.21748 ↗
36. Reaction mechanism between small-sized Ce clusters and water molecules: an ab initio investigation on Cen + H2O10.1039/C8CP07551D ↗
37. Reaction mechanism between small-sized Ce clusters and water molecules II: an ab initio investigation on Ce-n10.1039/C9CP01027K ↗