Adsorption of phenylalanine on single crystal rutile TiO2(110) surface

Thomas, Andrew G.; Flavell, Wendy R.; Chatwin, C.; Kumarasinghe, A.R.; Rayner, S.; Kirkham, Paul; Tsoutsou, D.; Johal, T. K.; Patel, Shelain

doi:10.1016/j.susc.2007.04.085

Cited by 40 publications

(34 citation statements)

References 27 publications

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“…Photodecomposition reactions of this class of multifunctional molecules on TiO 2 are extremely complex and difficult to fully characterize. The adsorption configurations of several amino acids on single crystal TiO 2 surface have been examined theoretically or experimentally [1093][1094][1095][1096][1097], but correlations between their adsorption structures and photochemistry do not yet exist in the literature. Nevertheless, several research groups have examined these systems because of their importance in biomolecule-oxide interactions (see Section 8).…”

Section: Multifunctional Moleculesmentioning

confidence: 99%

A surface science perspective on TiO2 photocatalysis

Henderson

2011

Surface Science Reports

1,838

1,634

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a b s t r a c tThe field of surface science provides a unique approach to understanding bulk, surface and interfacial phenomena occurring during TiO 2 photocatalysis. This review highlights, from a surface science perspective, recent literature that provides molecular-level insights into photon-initiated events occurring at TiO 2 surfaces. Seven key scientific issues are identified in the organization of this review. These are: (1) photon absorption, (2) charge transport and trapping, (3) electron transfer dynamics, (4) the adsorbed state, (5) mechanisms, (6) poisons and promoters, and (7) phase and form. This review ends with a brief examination of several chemical processes (such as water splitting) in which TiO 2 photocatalysis has made significant contributions in the literature.

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Section: Multifunctional Moleculesmentioning

confidence: 99%

A surface science perspective on TiO2 photocatalysis

Henderson

2011

Surface Science Reports

1,838

1,634

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“…Scanning tunnelling microscopy [163] and photoelectron diffraction [164] experiments confirmed that glycine adsorbed as a deprotonated form on the rutile (110) surface in detriment of the zwitterionic one. Photoemission and near edge X-ray absorption fine structure (NEXAFS) spectroscopy dedicated to study the adsorption of phenylalanine on the rutile (110) surface also pointed out to a deprotonated form of the amino acid [165].…”

Section: In Silico Prebiotic Studies On Mineral–organic Interactionsmentioning

confidence: 99%

Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies

Rimola

Sodupe

Ugliengo

2019

Life

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There is a consensus that the interaction of organic molecules with the surfaces of naturally-occurring minerals might have played a crucial role in chemical evolution and complexification in a prebiotic era. The hurdle of an overly diluted primordial soup occurring in the free ocean may have been overcome by the adsorption and concentration of relevant molecules on the surface of abundant minerals at the sea shore. Specific organic–mineral interactions could, at the same time, organize adsorbed molecules in well-defined orientations and activate them toward chemical reactions, bringing to an increase in chemical complexity. As experimental approaches cannot easily provide details at atomic resolution, the role of in silico computer simulations may fill that gap by providing structures and reactive energy profiles at the organic–mineral interface regions. Accordingly, numerous computational studies devoted to prebiotic chemical evolution induced by organic–mineral interactions have been proposed. The present article aims at reviewing recent in silico works, mainly focusing on prebiotic processes occurring on the mineral surfaces of clays, iron sulfides, titanium dioxide, and silica and silicates simulated through quantum mechanical methods based on the density functional theory (DFT). The DFT is the most accurate way in which chemists may address the behavior of the molecular world through large models mimicking chemical complexity. A perspective on possible future scenarios of research using in silico techniques is finally proposed.

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“…It is well known that carboxylic acids adsorbed onto metal surfaces such as Cu(110) undergo deprotonation and adsorb as carboxylate [49,50]. Also on TiO 2 (110), deprotonation of the carboxylic group has been suggested by various groups [51,52]. Consequently, we have also tested several geometries with a deprotonated TMA molecule.…”

Section: Density-functional Theorymentioning

confidence: 99%

Characterization of Thermal Annealed n-ZnO/p-GaN/Al₂O₃

Lee

Kim

Cho

et al. 2008

jjap

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The adsorption behavior of trimesic acid (TMA) on rutile TiO 2 (110) is studied by means of non-contact atomic force microscopy (NC-AFM) and density-functional theory (DFT). Upon low-coverage adsorption at room temperature, NC-AFM imaging reveals individual molecules, centered above the surface titanium rows. Based on the NC-AFM results alone it is difficult to deduce whether the molecules are lying flat or standing upright on the surface. To elucidate the detailed adsorption geometry, we perform DFT calculations, considering a large number of different adsorption positions. Our DFT calculations suggest that single TMA molecules adsorb with the benzene ring parallel to the surface plane. In this configuration, two carboxylic groups can anchor to the surface in a bidentate fashion with the oxygen atoms binding to surface titanium atoms while the hydrogen atoms approach oxygen atoms within the bridging oxygen rows. The most favorable adsorption position is obtained in the presence of a hydroxyl defect, allowing for additional binding of the third carboxylic group.

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Adsorption of phenylalanine on single crystal rutile TiO2(110) surface

Cited by 40 publications

References 27 publications

A surface science perspective on TiO2 photocatalysis

A surface science perspective on TiO2 photocatalysis

Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies

Characterization of Thermal Annealed n-ZnO/p-GaN/Al₂O₃

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Adsorption of phenylalanine on single crystal rutile TiO2(110) surface

Cited by 40 publications

References 27 publications

A surface science perspective on TiO2 photocatalysis

A surface science perspective on TiO2 photocatalysis

Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies

Characterization of Thermal Annealed n-ZnO/p-GaN/Al2O3

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Characterization of Thermal Annealed n-ZnO/p-GaN/Al₂O₃