A density functional theory study of SO2 adsorption on the Ni(100) surface - Details

author：

Li, Y. (Li, Y..) ^[1] (Scholars：李奕) | Hu, J.-M. (Hu, J.-M..) ^[2] | Ding, K.-N. (Ding, K.-N..) ^[3] (Scholars：丁开宁) | Chen, W.-K. (Chen, W.-K..) ^[4] (Scholars：陈文凯) | Li, J.-Q. (Li, J.-Q..) ^[5]

Indexed by：

Scopus PKU CSCD

Abstract：

The　adsorption　of　SO2　on　the　Ni(001)　surface　has　been　studied　by　using　cluster　models　with　density　functional　theory　(DFT)/B3LYP　method.　The　optimization　of　geometry,　calculation　of　the　adsorption　energy,　net　charge　and　density　of　state　have　been　performed.　For　Ni(100)　surface,　the　most　stable　structure　is　that　SO2　is　absorbed　with　its　molecular　plane　nearly　parallel　to　the　surface　and　the　S　atom　located　in　the　bridge　site.　This　result　is　in　good　agreement　with　that　in　experiment.　The　interaction　of　σ-π*　between　the　3d　orbital　of　Ni　and　SO2　π*　orbital　leads　to　the　decomposition　of　SO2　molecule.

Keyword：

Adsorption; DFT; Ni(100) surface; Sulfur dioxide

Community：

[ 1 ] [Li, Y.]Department of Chemistry, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China
[ 2 ] [Hu, J.-M.]Department of Chemistry, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China
[ 3 ] [Hu, J.-M.]Scientific and Technical Section, Command Academy of Fuzhou, Chinese People's Police Army, Fuzhou 350002, China
[ 4 ] [Ding, K.-N.]Department of Chemistry, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China
[ 5 ] [Chen, W.-K.]Department of Chemistry, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China
[ 6 ] [Li, J.-Q.]Department of Chemistry, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China

Reprint 's Address：

李奕
[Li, Y.]Department of Chemistry, Fuzhou University, State Key Lab. of Struct. Chemistry, Fuzhou 350002, China

Email：

Show more details

Related Keywords：

Source ：

Jiegou Huaxue

ISSN： 0254-5861

CN： 35-1112/TQ

Year： 2004

Issue： 10

Volume： 23

Page： 1195-1200

0 . 7 3 4

JCR@2004

5 . 9 0 0

JCR@2023

ESI Discipline： CHEMISTRY;

JCR Journal Grade：3

Cited Count：

WoS CC Cited Count：

SCOPUS Cited Count：

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 1

Affiliated Colleges：

化学学院本学院/部未明确归属的数据

Get Fulltext

Library Discovery Baidu Scholar Search SCOPUS

Type
Departments

All Years Choose Year From to