Adsorption of small organic molecules on anatase and rutile surfaces: a theoretical study

Köppen, Susan; Langel, Walter

doi:10.1039/b719098k

Cited by 57 publications

(64 citation statements)

References 55 publications

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“…Furthermore, the transfer of H atom from O-H bond in the acid molecules to the r-TiO 2 surface and then to form the complex with O•••Ti electrostatic attractive interactions is a possible way for anion carboxylate which is dissociated forms on surface. This result is consistent with the previous studies for adsorption of formic acid, [5,20,21] acetic acid [11,18,22] and benzoic acid [23] on rutile-TiO 2 surface.…”

Section: Energy Analysis Of Configurationssupporting

confidence: 93%

Insights into the adsorption of organic molecules on rutile TiO₂ (1 1 0) surface: A theoretical study

Tri

Dai

Trung

2018

Vietnam Journal of Chemistry

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We investigated the adsorption of formic, acetic, benzoic acids, phenol, nitrobenzene molecules on rutile-TiO 2 (1 1 0) surface using the density functional theory (DFT) calculations. Details of the interaction between the investigated molecules and rutile-TiO 2 (1 1 0) surface were thoroughly considered by using the charge transfer and atoms in molecules analyses. The most stable configurations have been found upon adsorption of these molecules on TiO 2 surface by employing the Perdew-Burke-Ernzerhof (PBE) functional and projector-augmented wave method approach and utilizing the periodic slab model. The adsorption processes are determined to be strong chemisorptions, characterized by high adsorption energies in the range of -18.5 to -28.8 kcal.mol -1 . Stability of the adsorption configurations is significantly contributed by attractive Ti•••O electrostatic interaction and O-H•••O strong hydrogen bond. The interactions between the adsorbed molecules on the rutile-TiO 2 (1 1 0) surface are stronger for the >COOH groups than for-OH or -NO 2 groups. The results show that the TiO 2 -rutile is regarded as a potential adsorption material and an efficient photocatalyst for removal of these organic compounds.

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Section: Energy Analysis Of Configurationssupporting

confidence: 93%

Insights into the adsorption of organic molecules on rutile TiO₂ (1 1 0) surface: A theoretical study

Tri

Dai

Trung

2018

Vietnam Journal of Chemistry

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“…The values of the geometric parameters of each structure show good agreement with typical bonds and angles observed of similar structures [36][37][38] .…”

Section: Resultssupporting

confidence: 58%

Evaluation of the Photophysics of Four Ru(II) Phthalocyanine/TiO2 (Anatase) Complexes Using DFT Methods

et al. 2015

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IntroductionElectron transfer is the most basic form of a chemical reaction: the electron is spontaneously transferred from a donor to an acceptor center 1, 2 . The understanding of the photophysics related to the photoinduced electron transfer is fundamental for the comprehension of certain natural processes, such as light harvesting, making feasible the developing of artificial systems for solar fuel production 3 .In the study of photocatalytic processes, computational quantum mechanics has made significant contributions 4-7 . Jono and coworkers, for example, demonstrated the occurrence of interfacial charge transfer from an organic compound to the surface of titanium dioxide, using visible radiation 8 .Among the possible applications of such phenomenon stands out the use of solar energy in visible region to trigger photocatalytic processes (solar energy conversion, environmental remediation and photocatalytic production of hydrogen are some examples) since that a large part of the known semiconductor oxides with photocatalytic activity are active only in the ultraviolet. Thus, this has attracted the attention of several researchers around the world 9-20 .Considered as the energy source of the future the hydrogen, in addition of being a renewable font, concentrates a large amount of energy per unit mass (1.0 kilogram of hydrogen contains about the same energy supplied by 2.7 kilograms of gasoline), enabling the portability of energy 21,22 . Experts have pointed out three major obstacles to the expansion of hydrogen consumption, taking into account the currently available technology: clean production, low cost and the storage and transportation. As a result, many efforts to expand the use of hydrogen as cheap energy supply has been based on the development of efficient processes free of fossil fuels 16,19,20 .The photocatalytic degradation of water to produce hydrogen under the solar irradiation is a promising way to obtain clean and cheap hydrogen. Despite the advances in photocatalysis using ultraviolet radiation, the use of visible radiation is yet a theme of intense studies 16,20 .Studies show that the incorporation of photosensitizing dyes to the surface of a photocatalyst is a viable option to increment the H2 production 23-24 . TiO 2 is the most studied photocatalyst since it is stable, usually presents photocatalytic activity, of low-cost and versatile. However, this semiconductor has a negligible photocatalytic activity in almost all the visible spectrum. So, much effort has been directed to work around this problem 16,20 . One of the alternatives found are the dye-sensitized photocatalysts 16,25 . These systems are capable to minimize the recombination of the charge carriers and the red shift of the absorption spectrum enabling the use of visible radiation 16 .In the present study, we evaluate the role of functional groups on the photoinduced charge transfer in four complexes based on the chemical association between Ru(II) phthalocyanines and a cluster of anatase (TiO 2 ), continuing the study started...

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“…In a water environment, the situation is more complicated. Generally speaking, a combination of surface steps and water would weaken the interactions between RGD peptide and substrates, because water molecules would compete with the peptide for adsorption sites on both pristine and defective substrate surfaces 30. In summary, our study demonstrates that surface defects are critical for peptide adsorption and suggests that a nanostructure with defects of a compatible size for a specific peptide would be beneficial for promoting peptide adsorption.…”

Section: Discussionmentioning

confidence: 74%

Effects of aqueous environment and surface defects on Arg‐Gly‐Asp peptide adsorption on titanium oxide surfaces investigated by molecular dynamics simulation

Zhang

Leng

et al. 2010

J Biomedical Materials Res

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The interactions between Arg-Gly-Asp (RGD) peptides and titanium oxide (TiO(2) ) surfaces are of considerable interest to medical technological and fundamental researchers. In the present study, a molecular dynamics (MD) simulation was used to study the interfacial interaction between RGD and TiO(2) at an atomistic level. Four important factors affecting RGD adsorption were considered: the initial configuration of the RGD, the crystal structure of the TiO(2) materials, the presence of surface defects, and a water environment. Three types of RGD initial configurations were considered: lying and standing on the N or O end. First, RGD adsorptions on ideal rutile (110) and anatase (101) surfaces in a vacuum and in a water environment were studied; then the step edge effects were considered, and, finally, the synergistic effects of water and surface defects on RGD adsorption were investigated. The results from the vacuum indicated that the crystal structure of the surface was more important than the initial RGD configuration. The interaction between RGD and the anatase (101) surface was stronger than that between RGD and the rutile (110) surface according the energy analysis. Atomic step edges on TiO(2) surfaces could greatly affect the adsorption of the RGD peptide. Water limited the interaction between the RGD peptide and the TiO(2) substrate and helped to sustain the initial configuration of the former. These findings should be helpful in understanding the RGD-TiO(2) interaction mechanisms and should provide useful theoretical guidelines for titanium surface treatments in orthopedic applications.

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Adsorption of small organic molecules on anatase and rutile surfaces: a theoretical study

Cited by 57 publications

References 55 publications

Insights into the adsorption of organic molecules on rutile TiO₂ (1 1 0) surface: A theoretical study

Insights into the adsorption of organic molecules on rutile TiO₂ (1 1 0) surface: A theoretical study

Evaluation of the Photophysics of Four Ru(II) Phthalocyanine/TiO2 (Anatase) Complexes Using DFT Methods

Effects of aqueous environment and surface defects on Arg‐Gly‐Asp peptide adsorption on titanium oxide surfaces investigated by molecular dynamics simulation

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Adsorption of small organic molecules on anatase and rutile surfaces: a theoretical study

Cited by 57 publications

References 55 publications

Insights into the adsorption of organic molecules on rutile TiO2 (1 1 0) surface: A theoretical study

Insights into the adsorption of organic molecules on rutile TiO2 (1 1 0) surface: A theoretical study

Evaluation of the Photophysics of Four Ru(II) Phthalocyanine/TiO2 (Anatase) Complexes Using DFT Methods

Effects of aqueous environment and surface defects on Arg‐Gly‐Asp peptide adsorption on titanium oxide surfaces investigated by molecular dynamics simulation

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Insights into the adsorption of organic molecules on rutile TiO₂ (1 1 0) surface: A theoretical study

Insights into the adsorption of organic molecules on rutile TiO₂ (1 1 0) surface: A theoretical study