Density functional study on the relaxation structures and O2 adsorption of TiO2(110) surfaces - Details

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author：

Ding, K.-N. (Ding, K.-N..) ^[1] | Li, J.-Q. (Li, J.-Q..) ^[2] | Zhang, Y.-F. (Zhang, Y.-F..) ^[3] | Wang, W.-F. (Wang, W.-F..) ^[4] | Li, Y. (Li, Y..) ^[5]

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Abstract：

The　relaxation　configurations　of　perfect　and　defect　surface　of　TiO　2(110)　were　studied　by　DFT/B3LYP　method.　Three　structures　that　O　2　adsorbed　on　TiO2(110)　defect　surface　were　optimized.　Their　adsorption　energies,　overlap　populations　and　vibration　frequences　were　calculated.　The　species　induced　after　O2　adsorption　were　presumed.　The　results　are　in　good　agreement　with　the　experiments.

Keyword：

Defect; Density function; O 2 adsorption; Relaxation; TiO2(110) surface

Community：

[ 1 ] [Ding, K.-N.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemistry, Fuzhou 350002, China
[ 2 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemistry, Fuzhou 350002, China
[ 3 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemistry, Fuzhou 350002, China
[ 4 ] [Wang, W.-F.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemistry, Fuzhou 350002, China
[ 5 ] [Li, Y.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemistry, Fuzhou 350002, China

Reprint 's Address：

[Ding, K.-N.]Department of Chemistry, Fuzhou University, State Key Laboratory of Structural Chemistry, Fuzhou 350002, China

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Source ：

Acta Chimica Sinica

ISSN： 0567-7351

Year： 2003

Issue： 5

Volume： 61

Page： 705-710

0 . 6 4 3

JCR@2003

1 . 7 0 0

JCR@2023

JCR Journal Grade：3

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SCOPUS Cited Count：

ESI Highly Cited Papers on the List： 0 Unfold All

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Chinese Cited Count：

30 Days PV： 3

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