Adsorption of NO on the M/c-ZrO2(110) (M = Ru, Rh) surface: A density functional theory study - Details

author：

Yang, Y.-L. (Yang, Y.-L..) ^[1] | Chen, W.-K. (Chen, W.-K..) ^[2] (Scholars：陈文凯) | Guo, X. (Guo, X..) ^[3] | Li, Y. (Li, Y..) ^[4] | Zhang, Y.-F. (Zhang, Y.-F..) ^[5] (Scholars：章永凡)

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Scopus CSCD

Abstract：

The　adsorption　of　NO　on　the　M/c-ZrO2(110)　(M　=　Ru,　Rh)　surface　has　been　studied　with　periodic　slab　model　by　PW91　approach　of　GGA　within　the　framework　of　density　functional　theory.　The　results　of　geometry　optimization　indicated　that　the　hollow　site　is　energetically　stable　for　Ru　and　Rh　atoms＇　adsorption　on　the　c-ZrO2(110)　surface　with　adsorption　energies　of　207.4　and　106.3　kJ/mol,　respectively.　When　NO　is　adsorbed　on　the　M/ZrO　2(110)　surface,　the　N-down　adsorption　is　the　most　stable.　We　also　studied　the　adsorption　of　double　NO　on　the　M/c-ZrO2(110)　surface.　Complete　linear　synchronous　transit　and　quadratic　synchronous　transit　approaches　were　used　to　search　the　transition　state　for　dissociation　reaction.　NO　has　two　possible　dissociation　passways:　(1)　2NO　→　N2　(g)　+　2O　(ads),　(2)　2NO　→　N2O　(g)　+　O　(ads),　and　the　former　is　easier　than　the　latter　based　on　the　calculation　results.

Keyword：

Adsorption; C-zrO2; Density functional theory; Nitric oxide; Rh; Ru

Community：

[ 1 ] [Yang, Y.-L.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 2 ] [Chen, W.-K.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 3 ] [Guo, X.]State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074, China
[ 4 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
[ 5 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China

Reprint 's Address：

陈文凯
[Chen, W.-K.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China

Email：

qc2008@fzu.edu.cn

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Source ：

Jiegou Huaxue

ISSN： 0254-5861

CN： 35-1112/TQ

Year： 2010

Issue： 7

Volume： 29

Page： 1021-1028

0 . 6 2 4

JCR@2010

5 . 9 0 0

JCR@2023

ESI Discipline： CHEMISTRY;

JCR Journal Grade：4

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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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