Dynamic band structure studies of the dissociation of hydrogen on the ZrC(111) surface - Details

author：

Zhang, Y.-F. (Zhang, Y.-F..) ^[1] | Li, Y. (Li, Y..) ^[2] | Lin, W. (Lin, W..) ^[3] | Chen, Y. (Chen, Y..) ^[4] | Li, J.-Q. (Li, J.-Q..) ^[5]

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Abstract：

Using　the　density　functional　theory　with　the　slab　model,　the　dissociation　of　H2　on　the　ZrC(111)　surface　has　been　investigated　and　the　result　indicates　that　H2　can　be　dissociated　easily　on　this　surface.　By　examining　the　band　structure　of　each　image　on　the　minimum　energy　path,　it　could　be　known　that　the　occupied　H　1s　induced　state　moves　towards　the　high　energy　first　and　then　drops　to　locate　in　low　energy　region.　At　the　same　time,　the　surface　states　located　just　below　Fermi　level,　which　are　originated　from　the　4dxz/dyz　orbitals　of　Zr　atom　on　top　layer,　are　disappeared.　The　role　of　the　active　surface　states　could　be　seen　clearly　in　the　results　of　the　band　structure　analysis,　and　the　results　were　consistent　with　the　experimental　observation　of　the　photoelectron　spectroscopy.

Keyword：

Band structure; Surface state; Transition metal carbide

Community：

[ 1 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
[ 2 ] [Zhang, Y.-F.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China
[ 3 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
[ 4 ] [Li, Y.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China
[ 5 ] [Lin, W.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
[ 6 ] [Chen, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
[ 7 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, Fuzhou 350002, China
[ 8 ] [Li, J.-Q.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, 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 Chimica Sinica

ISSN： 0567-7351

Year： 2005

Issue： 19

Volume： 63

Page： 1802-1806

0 . 8 4 5

JCR@2005

1 . 7 0 0

JCR@2023

JCR Journal Grade：3

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 1

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