DFT Study and NBO Analysis of Chemisorption of Acrylonitile on Cu(111)

Chem. J. Chinese Universities

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DFT Study and NBO Analysis of Chemisorption of Acrylonitile on Cu(111)

XIA Shu-Wei¹*, XU Xiang^1,2, YU Hong¹, ZHANG Hui-Ling¹

1. Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, Ocean University of China, Qingdao 266003, China;
2. College of Science, Qingdao Agricultural University, Qingdao 266109, China

Received:2006-05-12 Revised:1900-01-01 Online:2007-04-10 Published:2007-04-10
Contact: XIA Shu-Wei

Abstract

Abstract: Adsorption of acrylonitrile(AN) on different sites of Cu(111) surface was studied by using model copper cluster Cu₁₆ with density functional theory (DFT). AN adsorbed perpendicularly to the surface and bonded to the metal sites via a nitrogen-metal interaction, i.e., a weak chemisorption. Such chemisorption led to electron transfer between the AN molecule and the cluster. In complexes Cu₁₆—AN, the σ-binding via the lone-pair electrons of N atom and Cu atom was observed. Adsorption on bridge site was preferred with binding energy of 40.16 kJ/mol. The backbone of AN changes a lot due to adsorption, which can be indicated by the variety of bond lengths, bond orders, bond angles, IR spectroscopy and hybridization of chemical bonds. NBO analysis was uesed to explain these changes and why AN was activated by the chemisorption.

Key words: Density functional theory, Acrylonitrile, Cu(111) surface, Chemisorption, NBO

CLC Number:

O647.3
O485

TrendMD:

XIA Shu-Wei¹*, XU Xiang^1,2, YU Hong¹, ZHANG Hui-Ling¹. DFT Study and NBO Analysis of Chemisorption of Acrylonitile on Cu(111)[J]. Chem. J. Chinese Universities, doi: .

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DFT Study and NBO Analysis of Chemisorption of Acrylonitile on Cu(111)

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