The role of high oxygen vacancy concentration on modification of surface properties and H2S adsorption on the rutile TiO2 (110)
Source abstract
Abstract
Abstract In this work, spin-polarized DFT + U method has been employed to investigate adsorption properties of H2S on the rutile TiO2 (110) surface with a high coverage of bridging oxygen vacancies (BOVs). The influence of different BOV coverage (θ-BOVs) on the surface electronic structure is examined. Defected states increase within the band gap with θ-BOVs increasing from 1/8 to 4/8 monolayer (ML). The high defected surface with θ-BOVs = 4/8 ML is determined to have a desired band structure and noticeable visible light response. In addition, H2S adsorption behaviors are noticeably affected by different H2S coverage (θ-H2S). Particularly, it is found molecular adsorption at θ-H2S ≤ 1/8 ML and dissociative adsorption at the higher θ-H2S. The maximization of spontaneous dissociation of H2S can be realized when the BOVs are all covered by H2S molecules. This work gains mechanistic insights into BOVs in tuning the surface properties and provides a guide for the effective utilization of the active surface sites on the rutile TiO2 (110) in the field of H2S splitting.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advanced Photocatalysis Techniques · Industrial Gas Emission Control · Gas Sensing Nanomaterials and Sensors
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (52)
Show source-provided references
1. Simultaneous hydrogen production and decomposition of H2S dissolved in alkaline water over CdS-TiO2 composite photocatalysts under visible light irradiation10.1016/j.ijhydene.2007.06.026 ↗
2. Photocatalytic degradation of hydrogen sulfide using TiO2 film under microwave electrodeless discharge lamp irradiation10.1016/j.cej.2013.03.032 ↗
3. Hybrid TiO2-SiMgOx composite for combined chemisorption and photocatalytic elimination of gaseous H2S10.1021/ie901733p ↗
4. Photocatalytic-based strategies for H2S elimination10.1016/j.cattod.2010.03.056 ↗
5. Photochemical decomposition of hydrogen sulfide
6. Direct splitting of H2S into H2 and S on CdS-based photocatalyst under visible light irradiation10.1016/j.jcat.2008.09.017 ↗
7. Nanostructured N-doped TiO2 marigold flowers for an efficient solar hydrogen production from H2S10.1039/c3nr02975a ↗
8. In-situ preparation of N-TiO2/graphene nanocomposite and its enhanced photocatalytic hydrogen production by H2S splitting under solar light10.1039/C4NR06435F ↗
9. Synthesis of metal-oxide pillared montmorillonite clay for the selective catalytic oxidation of H2S10.1016/j.jiec.2010.03.014 ↗
10. Stable isolated metal atoms as active sites for photocatalytic hydrogen evolution10.1002/chem.201303366 ↗
11. Black titanium dioxide (TiO2) nanomaterials10.1039/C4CS00330F ↗
12. Efficient C3N4/graphene oxide macroscopic aerogel visible-light photocatalyst10.1039/C6TA01804A ↗
13. Influence of oxygen nonstoichiometry and doping with 2p-, 3p-, 6p-and 3d-elements on electronic structure, optical properties and photocatalytic activity of rutile and anatase: ab initio approaches10.1016/j.jphotochemrev.2014.10.005 ↗
14. Synthesis of Cu-doped nano-TiO2 by detonation method10.1016/j.ceramint.2015.07.046 ↗
15. Microstructures and photocatalytic properties of Ag+ and La3+ surface codoped TiO2 films prepared by sol–gel method10.1016/j.jssc.2011.08.014 ↗
16. Enhanced photo-catalytic activity of Sr and Ag co-doped TiO2 nanoparticles for the degradation of Direct Green-6 and Reactive Blue-160 under UV & visible light10.1016/j.saa.2015.04.101 ↗
17. Visible-light-response and photocatalytic activities of TiO2 and SrTiO3 photocatalysts codoped with antimony and chromium10.1021/jp0255482 ↗
18. Photocatalytic activity of NOx-doped TiO2 in the visible light region10.1016/0009-2614(86)87026-9 ↗
19. Doping TiO2 with p-block elements: effects on photocatalytic activity10.1016/j.jphotochemrev.2012.09.002 ↗
20. Efficient degradation of toxic organic pollutants with Ni2O3/TiO2-xBx under visible irradiation10.1021/ja0396753 ↗
21. Facile synthesis of surface N-doped Bi2O2CO3: origin of visible light photocatalytic activity and in situ DRIFTS studies10.1016/j.jhazmat.2015.12.072 ↗
22. The role of metal ion dopants in quantum-sized TiO2: correlation between photoreactivity and charge carrier recombination dynamics10.1021/j100102a038 ↗
23. Designed self-doped titanium oxide thin films for efficient visible-light photocatalysis10.1002/1521-4095(20021002)14:19<1399::AID-ADMA1399>3.0.CO;2-C ↗
24. An economic method to prepare vacuum activated photocatalysts with high photo-activities and photosensitivities10.1039/c1cc10537j ↗
25. Active facets on titanium (III)-doped TiO2: an effective strategy to improve the visible-light photocatalytic activity10.1002/ange.201202191 ↗
26. Polyaniline-decorated {001} facets of Bi2O2CO3 nanosheets: in situ oxygen vacancy formation and enhanced visible light photocatalytic activity10.1021/am507089x ↗
27. Ag-BiOCl nanocomposites prepared by the oxygen vacancy induced photodeposition method with improved visible light photocatalytic activity10.1016/j.matlet.2015.03.011 ↗
28. R. van Santen, M.C.M. van de Sanden, A. Bieberle-Hütter, Oxygen evolution at hematite surfaces: the impact of structure and oxygen vacancies on lowering the overpotential10.1021/acs.jpcc.6b07228 ↗
29. Self-doped Ti3+ enhanced photocatalyst for hydrogen production under visible light10.1021/ja103843d ↗
30. The adsorption and photodesorption of oxygen on the TiO2(110) surface10.1063/1.469513 ↗
31. Infrared absorption of reduced rutile TiO2 single crystals10.1103/PhysRev.113.1222 ↗
32. Oxygen vacancies as active sites for H2S dissociation on the rutile TiO2 (110) surface: a first-principles study10.1039/C5CP06835E ↗
33. Catalytic reduction of CO with hydrogen sulfide. 2. Adsorption of H2O and H2S on anatase and rutile10.1021/j100405a018 ↗
34. The dissociative adsorption of hydrogen sulfide over nanophase titanium dioxide10.1557/JMR.1992.2840 ↗
35. Interaction of H2S with high defect density TiO2(110) surfaces10.1016/0039-6028(89)90440-8 ↗
36. Structure of clean and adsorbate-covered single-crystal rutile TiO2 surfaces10.1021/cr300409r ↗
37. Ground state of the electron gas by a stochastic method10.1103/PhysRevLett.45.566 ↗
38. Self-interaction correction to density-functional approximations for many-electron systems10.1103/PhysRevB.23.5048 ↗
39. First principles methods using CASTEP10.1524/zkri.220.5.567.65075 ↗
40. Crystallography and crystallite morphology of rutile synthesized at low temperature10.1016/S0022-4596(02)00046-4 ↗
41. Reactivity of the defective rutile TiO2(110) surfaces with two bridging-oxygen vacancies: water molecule as a probe10.1021/jp500721z ↗
42. First principles study of O2 adsorption on reduced rutile TiO2-(110) surface under UV illumination and its role on CO oxidation10.1021/jp310443p ↗
43. Identifying the azobenzene/aniline reaction intermediate on TiO2-(110): a DFT study10.1021/jp402461g ↗
44. Formation and diffusion of oxygen-vacancy pairs on TiO2(110)-(1×1)10.1063/1.2955448 ↗
45. Adsorption and dissociation of methanol on defective rutile TiO2 (110) surface with bridging oxygen-vacancy pairs10.1016/j.cplett.2013.08.080 ↗
46. Adsorption, diffusion, and dissociation of molecular oxygen at defected TiO2(110): a density functional theory study10.1063/1.1631922 ↗
47. A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface10.1016/j.susc.2007.08.025 ↗
48. Relaxation of TiO2 (110)-(1×1) using surface X-ray diffraction10.1103/PhysRevLett.78.495 ↗
49. Oxygen vacancy induced band-gap narrowing and enhanced visible light photocatalytic activity of ZnO10.1021/am300835p ↗
50. Density functional theory study of the adsorption and reaction of H2S on TiO2 rutile (110) and anatase (101) surfaces10.1021/jp906948a ↗
51. A fast and robust algorithm for Bader decomposition of charge density10.1016/j.commatsci.2005.04.010 ↗
52. Accurate and efficient algorithm for Bader charge integration10.1063/1.3553716 ↗