Ab initio studies of nitric oxide decomposed on TiO2 default surface - Details

author：

Wu, L. (Wu, L..) ^[1] | Huang, Z. (Huang, Z..) ^[2] | Zhang, Y. (Zhang, Y..) ^[3] (Scholars：章永凡) | Li, J. (Li, J..) ^[4] | Zhou, L. (Zhou, L..) ^[5]

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Abstract：

The　four　possible　models　of　NO　adsorption　on　default　TiO2(110)　surface　were　studied　by　ab　initio　method.　The　geometric　structure,　energy　and　Mulliken　popullation　of　the　models　were　obtained.　Based　on　the　results　of　calculation,　it　indicates　that　the　M2-2　is　the　available　model　of　NO　chemisorption　on　default　TiO2　surface.　In　this　paper,　the　promising　mechanism　of　that　reaction　was　proposed.　The　decomposed　activity　energy　is　lower　than　that　occurring　without　TiO2　existed.　So　NO　can　be　decomposed　easily　on　the　TiO2　default　surface.

Keyword：

Ab initio method; Chemisorption; Decomposition; Default surface; Nitric oxide; Titanium oxide

Community：

[ 1 ] [Wu, L.]State Key Lab. of Struct. Chemistry, Department of Chemistry, Fuzhou University, Fuzhou 350002, China
[ 2 ] [Huang, Z.]State Key Lab. of Struct. Chemistry, Department of Chemistry, Fuzhou University, Fuzhou 350002, China
[ 3 ] [Zhang, Y.]State Key Lab. of Struct. Chemistry, Department of Chemistry, Fuzhou University, Fuzhou 350002, China
[ 4 ] [Li, J.]State Key Lab. of Struct. Chemistry, Department of Chemistry, Fuzhou University, Fuzhou 350002, China
[ 5 ] [Zhou, L.]State Key Lab. of Struct. Chemistry, Department of Chemistry, Fuzhou University, Fuzhou 350002, China

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[Wu, L.]State Key Lab. of Struct. Chemistry, Department of Chemistry, Fuzhou University, Fuzhou 350002, China

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Source ：

Chinese Journal of Catalysis

ISSN： 0253-9837

CN： 21-1601/O6

Year： 1998

Issue： 5

Volume： 19

Page： 413-414

1 5 . 7 0 0

JCR@2023

ESI Discipline： CHEMISTRY;

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