Geometries and electronic structures for the adsorption of CO molecule on TiC(001) surface - Details

author：

Gan, Q.-F. (Gan, Q.-F..) ^[1] | Ni, B.-L. (Ni, B.-L..) ^[2] | Li, Y. (Li, Y..) ^[3] | Ding, K.-N. (Ding, K.-N..) ^[4] | Zhang, Y.-F. (Zhang, Y.-F..) ^[5]

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Abstract：

Using　the　first-principles　method,　the　configurations　and　electronic　structures　for　the　adsorption　of　CO　molecule　on　TiC(001)　surface　were　investigated　in　details　with　a　slab　model.　Our　results　showed　that　the　CO　molecule　tended　to　occupy　the　atop　site　of　the　surface　Ti　atom　through　its　C　ending,　and　the　predicted　adsorption　energy,　the　positions　of　CO　valence　levels　and　the　red　shift　of　C-O　stretching　frequency　were　in　agreement　with　the　experimental　observations.　By　analyzing　the　band　structures　and　Mülliken　population,　when　CO　molecule　was　adsorbed　by　C　ending,　the　compositions　and　energy　levels　of　the　corresponding　5σ　and　2π*　states　changed　obviously　with　respect　to　CO　in　gas-phase　,　especially　for　the　case　that　CO　sited　at　the　bridge　site　between　two　neighbor　Ti　atoms.　Furthermore,　the　role　of　the　surface　state　during　the　CO　adsorption　was　discussed.　©　Editorial　office　of　Acta　Physico-Chimica　Sinica.

Keyword：

Band structure; Density functional theory; Surface adsorption; Transition metal carbides

Community：

[ 1 ] [Gan, Q.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
[ 2 ] [Ni, B.-L.]Department of Fundamental Chemistry, College of Pharmacy, Fujian Medical University, Fuzhou 350004, China
[ 3 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
[ 4 ] [Ding, K.-N.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
[ 5 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China

Reprint 's Address：

[Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China

Email：

zhangyf@fzu.edu.cn

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Source ：

Acta Physico - Chimica Sinica

ISSN： 1000-6818

Year： 2008

Issue： 10

Volume： 24

Page： 1850-1858

0 . 6 7 3

JCR@2008

1 0 . 8 0 0

JCR@2023

JCR Journal Grade：4

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