Anisotropic relaxation of a CuO/TiO2 surface under an electric field and its impact on visible light absorption: ab initio calculations

Literature Information

Publication Date 2015-06-08
DOI 10.1039/C5CP02010G
Impact Factor 3.676
Authors

Lei Li, Wenshi Li, Aimin Ji, Ziou Wang, Canyan Zhu, Lijun Zhang, Jianfeng Yang, Ling-Feng Mao


View Original

Abstract

Ab initio calculations on the anisotropic relaxation of a CuO/TiO2 surface under electric fields and the visible light absorption of these relaxed surfaces are reported. We compare the relaxation of the CuO/TiO2 surface under the electric fields in the direction of [001] or [010]. Fewer Cu–O bonds with highly coordinated Cu-ions are found in the CuO/TiO2 relaxed surface under the electric field in the [010] direction. The Cu–O bonds in the interface of the CuO/TiO2 surface led to an improved visible light absorption in the polarization direction of [001]. The CuO/TiO2 relaxed surface under the electric field in the [010] direction exhibits a more effective absorption of visible light. However, the electric field in the [001] direction induces more relaxation on the CuO/TiO2 surface, breaking the Cu–O bonds. This leads to the partial reduction of CuO to Cu2O on the CuO/TiO2 relaxed surface under the electric field in the [001] direction and inefficient absorption of visible light is observed for this surface.

Related Literature

Dynamic helicity inversion in an octahedral cobalt(ii) complex system via solvato-diastereomerism

Hiroyuki Miyake, Hideki Sugimoto, Hitoshi Tamiaki, Hiroshi Tsukube

2005-08-02 Communication

DOI: 10.1039/B506130J

Gold nanoparticle-based competitive colorimetric assay for detection of protein–protein interactions

Charng-Sheng Tsai, Ting-Bin Yu, Chao-Tsen Chen

2005-07-28 Communication

DOI: 10.1039/B507237A

A high throughput screening method for the selection of zeolites for binding cations

Edel M. Minogue, Tammy P. Taylor, Anthony K. Burrell, George J. Havrilla, Benjamin P. Warner, Michael T. Janicke

2005-07-26 Communication

DOI: 10.1039/B506044C

Mixed monolayer coverage on gold nanoparticles for interfacial stabilization of immiscible fluids

Elizabeth Glogowski, Jinbo He, Thomas P. Russell, Todd Emrick

2005-07-12 Communication

DOI: 10.1039/B503670D

Layer-by-layer assembly of charged poly(phenylacetylene)s with induced macromolecular helicity

Katsuhiro Maeda, Yasuaki Matsushita, Muneyoshi Ezaka

2005-07-26 Communication

DOI: 10.1039/B507863F

(Z)-Selective cross-dimerization of arylacetylenes with silylacetylenes catalyzed by vinylideneruthenium complexes

Hiroyuki Katayama, Hiroshi Yari, Masaki Tanaka, Fumiyuki Ozawa

2005-07-28 Communication

DOI: 10.1039/B504436G

High-nuclearity homometallic iron and nickel clusters: Fe22 and Ni24 complexes from the use of N-methyldiethanolamine

Dolos Foguet-Albiol, Khalil A. Abboud, George Christou

2005-08-03 Communication

DOI: 10.1039/B507748F

Mechanistic subtleties in the cyclopentannelation of allenolate allyl carbamates: the origin of the center-to-center chirality transfer

Olalla Nieto Faza, Carlos Silva López, Rosana Álvarez, Ángel R. de Lera

2005-07-27 Communication

DOI: 10.1039/B506601H

You might also like

Compound Q&A

How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?

Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?

N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?

The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?

Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?

1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?

Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?

When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?

Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

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 Compounds

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.