Theoretical study of Cr doped into TiO2(110) surface - Details

author：

Ding, K.-N. (Ding, K.-N..) ^[1] (Scholars：丁开宁) | Zhang, Y.F. (Zhang, Y.F..) ^[2] (Scholars：章永凡) | Li, Y. (Li, Y..) ^[3] (Scholars：李奕) | Li, J.-Q. (Li, J.-Q..) ^[4]

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Abstract：

The　Cr　doped　into　TiO2(110)　surface　has　been　studied　systematically　by　using　periodic　DFT/B3LYP　method　with　slab　model.　It　is　found　that　doping　Cr　into　perfect　TiO2　(110)　surface　can　reduce　the　value　of　band-gap　from　3.13　to　1.16　eV,　and　then　photocatalysis　reaction　may　be　achieved　in　visual　light　area.　The　results　are　in　good　agreement　with　the　experiments.

Keyword：

Cr doped; DFT; Rutile 110 surface

Community：

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

Reprint 's Address：

李俊钱
[Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China

Email：

jqli@fzu.edu.cn

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Source ：

Jiegou Huaxue

ISSN： 0254-5861

CN： 35-1112/TQ

Year： 2005

Issue： 6

Volume： 24

Page： 673-678

0 . 6 6 9

JCR@2005

5 . 9 0 0

JCR@2023

ESI Discipline： CHEMISTRY;

JCR Journal Grade：3

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