The adsorption of chlorine on TiO2() studied with scanning tunneling microscopy and photoemission spectroscopy

Hebenstreit, E.L.D.; Hebenstreit, Wilhelm; Geisler, H.; Ventrice, Carl A.; Hite, D. A.; Sprunger, P. T.; Diebold, Ulrike

doi:10.1016/s0039-6028(02)01385-7

Cited by 38 publications

(36 citation statements)

References 30 publications

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“…This is in accordance with calculation by Vogtenhuber et alia [22,23]. In the defect site the Cl is located 1.81 A above the surface plane, which is considerably lower than the 2Å distance determined experimentally by Hebenstreit et al [20]. Since, in case of defect sites, spin effects could indeed play a crucial role, the geometry was recalculated assuming it was spin-polarised.…”

Section: Partially-reduced Surfacesupporting

confidence: 86%

Adsorption, Diffusion and Desorption of Chlorine on and from Rutile TiO₂{110}: A Theoretical Investigation

Inderwildi

Kraft

2007

ChemPhysChem

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Herein, the adsorption, diffusion and desorption of chlorine on and from stoichiometric, reduced and partially-reduced (defective) rutile TiO 2 {110} is investigated using ab-initio density functional theory (DFT) calculations. Theoretical results are compared to experimental investigations and microkinetic simulations based on DFT values are then used to verify the diffusion mechanisms assumed in those experimental investigations.3

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Section: Partially-reduced Surfacesupporting

confidence: 86%

Adsorption, Diffusion and Desorption of Chlorine on and from Rutile TiO₂{110}: A Theoretical Investigation

Inderwildi

Kraft

2007

ChemPhysChem

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“…A TiO 2 (110) surface was prepared in the vacuum and exposed at RT to a mixture of 5% Cl 2 and 95% Ar. Hebenstreit et al [11] found that an impinging Cl 2 dissociates on the surface to generate two Cl adatoms. The adatoms are adsorbed on fivefold coordinated surface Ti atoms.…”

Section: Adatomsmentioning

confidence: 99%

Metal-to-Oxide Charge Transfer Observed by a Kelvin Probe Force Microscope

2009

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The charge transfer from a nanometer-sized transition metal particle to a catalyst support is thought to affect reactions over the metal surface. We propose the application of Kelvin probe force microscope, which is an extension of the atomic force microscope, to observe the charge transfer particle-by-particle. Our recent results on Na adatoms, Cl adatoms, Pt adatoms and particles, and Ni particles evaporated on TiO 2 (110) are reviewed.

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“…The geometry and electronic properties of the systems of TiO 2 adsorbed by Cl have been studied by analytical observations and theoretical DFT calculations in order to investigate the effect of Cl adsorption on the photocatalytic activity of TiO 2 [21][22][23][24]. Scanning tunnelling microscopy (STM) and photoemission spectroscopy observations reveal that Cl is adsorbed predominantly onto the oxygen defect sites in bridging oxygen rows at 200 • C and 300 • C, while Cl adsorbs onto both five-fold coordinated Ti atoms and oxygen defects at room temperature [22].…”

Section: Introductionmentioning

confidence: 99%

DFT calculations for Au adsorption onto a reduced TiO₂(110) surface with the coexistence of Cl

et al. 2013

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Residual chlorines, which originate from HAuCl 4 , enhance the aggregation of gold (Au) nanoparticles and clusters, preventing the generation of highly active supported Au catalysts. However, the detailed mechanism of residual-chlorine-promoted aggregation of Au is unknown. Herein to investigate this mechanism, density functional theory (DFT) calculations of Au and Cl adsorption onto a reduced rutile TiO 2 (110) surface were performed using a generalised gradient approximation Perdew, Burke, and Ernzerhof formula (GGA-PBE) functional and plane-wave basis. Although both Au and Cl atoms prefer to mono-absorb onto oxygen defect sites, Cl atoms have a stronger absorption onto a reduced TiO 2 (110) surface, abbreviated as rTiO 2 (110) in the following, than Au atoms. Additionally, co-adsorption of a Cl atom and a Au atom or Au nanorod onto a rTiO 2 surface was investigated; Cl adsorption onto an oxygen defect site weakens the interaction between a Au atom or Au nanorod and rTiO 2 (110) surface. The calculation results suggest that the depletion of interaction between Au and rTiO 2 surface is due to strong interaction between Cl atoms at oxygen defect sites and neighbouring bridging oxygen (O B ) atoms.

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The adsorption of chlorine on TiO2() studied with scanning tunneling microscopy and photoemission spectroscopy

Cited by 38 publications

References 30 publications

Adsorption, Diffusion and Desorption of Chlorine on and from Rutile TiO₂{110}: A Theoretical Investigation

Adsorption, Diffusion and Desorption of Chlorine on and from Rutile TiO₂{110}: A Theoretical Investigation

Metal-to-Oxide Charge Transfer Observed by a Kelvin Probe Force Microscope

DFT calculations for Au adsorption onto a reduced TiO₂(110) surface with the coexistence of Cl

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The adsorption of chlorine on TiO2() studied with scanning tunneling microscopy and photoemission spectroscopy

Cited by 38 publications

References 30 publications

Adsorption, Diffusion and Desorption of Chlorine on and from Rutile TiO2{110}: A Theoretical Investigation

Adsorption, Diffusion and Desorption of Chlorine on and from Rutile TiO2{110}: A Theoretical Investigation

Metal-to-Oxide Charge Transfer Observed by a Kelvin Probe Force Microscope

DFT calculations for Au adsorption onto a reduced TiO2(110) surface with the coexistence of Cl

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Product

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About

Adsorption, Diffusion and Desorption of Chlorine on and from Rutile TiO₂{110}: A Theoretical Investigation

Adsorption, Diffusion and Desorption of Chlorine on and from Rutile TiO₂{110}: A Theoretical Investigation

DFT calculations for Au adsorption onto a reduced TiO₂(110) surface with the coexistence of Cl