S K-edge NEXAFSspectra of model systems for SO2 on TiO2 (110): a TDDFT simulation

Literature Information

Publication Date 2008-11-13
DOI 10.1039/B811925B
Impact Factor 3.676
Authors


View Original

Abstract

The time dependent density functional theory approach has been employed to simulate the S K edge absorption spectra of model systems for the adsorption of SO2 on TiO2 (110) regular surface, employing cluster models to mimic the rutile surface. The spectra calculated for the adsorbate models are compared with the spectrum of the free SO2 in order to discuss the nature of the adsorbate–substrate interaction in terms of the differences in the core excitation spectra. The comparison with the experimental NEXAFS spectra, measured at different temperatures, is satisfactory at low temperature while it reveals the difficulty of reproducing the complex experimental situations induced by the temperature increase with an adsorption model based on a perfect TiO2 surface.

Related Literature

Catalyst-free iodine-mediated living radical polymerization under irradiation over a wide visible-light spectral scope

Xiaodong Liu, Lifen Zhang, Zhenping Cheng, Xiulin Zhu

2016-04-25 Paper

DOI: 10.1039/C6PY00444J

A coacervate-forming biodegradable polyester with elevated LCST based on bis-(2-methoxyethyl)amine

J. P. Swanson, M. R. Martinez, M. A. Cruz, S. G. Mankoci, P. J. Costanzo, A. Joy

2016-06-01 Paper

DOI: 10.1039/C6PY00814C

Reactive polymeric micelles with disulfide groups in the coronae

Lichao Sun, Jinchuan Liu, Hanying Zhao

2014-07-29 Paper

DOI: 10.1039/C4PY00938J

Mitochondria-targeted fluorescent polymersomes for drug delivery to cancer cells

P. S. Kulkarni, M. K. Haldar, M. I. Confeld, C. J. Langaas, X. Yang, S. Y. Qian, S. Mallik

2016-05-24 Communication

DOI: 10.1039/C6PY00623J

Limonene induced chiroptical generation and inversion during aggregation of achiral polyfluorene analogs: structure-dependence and mechanism

Laibing Wang, Nozomu Suzuki, Jiangfei Liu, Takashi Matsuda, Nor Azura Abdul Rahim, Wei Zhang, Michiya Fujiki, Zhengbiao Zhang, Nianchen Zhou, Xiulin Zhu

2014-07-31 Paper

DOI: 10.1039/C4PY00865K

Correction: Syntheses of quaternary ammonium-containing, trithiocarbonate RAFT agents and hemi-telechelic cationomers

Longhe Zhang, Lydia R. Cool, Chrys Wesdemiotis, R. A. Weiss, Kevin A. Cavicchi

2014-09-02 Correction

DOI: 10.1039/C4PY90062F

One-pot synthesis and postpolymerization functionalization of cyclic carbonate/epoxide-difunctional polycarbonates prepared by regioselective diepoxide/CO2 copolymerization

Bing Han, Li Zhang, Hongye Zhang, Huining Ding, Binyuan Liu, Xianhong Wang

2016-05-30 Communication

DOI: 10.1039/C6PY00563B

Contents list

Front/Back Matter

DOI: 10.1039/C4PY90070G

Contents list

Front/Back Matter

DOI: 10.1039/C6PY90106A

Polyphenylenes and the related copolymer membranes for electrochemical device applications

X. Zhang, T. Higashihara, M. Ueda, L. Wang

2014-08-08 Review Article

DOI: 10.1039/C4PY00898G

You might also like

Compound Q&A

Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?

When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...

3848-36-01-(4-Chlorophenyl)-N...
Compound Q&A

How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?

3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...

419553-16-53-(4-Bromophenyl)-5-...
Compound Q&A

How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?

5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...

1639220-19-15-Chloro-2-(4-chloro...
Compound Q&A

What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?

2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...

1206978-15-52-Chloro-4-(difluoro...
Compound Q&A

What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?

3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...

1121-79-53-Chloro-6-methylpyr...
Compound Q&A

Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?

Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...

90922-74-0Methyl 4,5-dimethyl-...
Compound Q&A

Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?

Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...

63405-68-5(2E,2'E)-3,3'-(1,4-P...
Compound Q&A

What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?

3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...

1261906-29-93-Amino-5-chloropyri...
Compound Q&A

What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?

When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...

1092349-93-36,7-Difluoro-2,3-dih...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.