Density Functional Theory Investigation of Product Distribution following Reaction of Acrylonitrile on Diamond(001)-2×1 Surface
The reaction of acrylonitrile with the C(001)-2×1 surface has been investigated by employing density functional cluster model calculations. The calculations revealed eight possible reaction pathways for acrylonitrile with the surface dimer. Full geometry optimized structures were obtained for all adducts, including intra- and interdimer reaction products. These results were analyzed in terms of both the total energy values and the detailed optimized geometries. We find that the reaction of acrylonitrile with the diamond (001) surface occurs primarily through its nonpoiar C=C group and the intradimer 2+2cc product is the dominant product. All these results are in good agreement with the experimental work by Schwartz. It is noteworthy that the isomerization process plays an important role in the chemisorption process. Both intradimer 4+2 product and interdimer 2+2cc product can isomerize to the intradimer 2+2Jcc product. The present study shows that the isomerization between intradimer 4+2 product and intradimer 2+2cc product is slightly favorable over the direct path to formation of the intradimer 2+2cc product.
Laibin Zhang Tingqi Ren Hongming Wang Meishan Wang Chuanlu Yang Keli Han
School of Physics and Electronic Engineering, Key Laboratory of Atomic and Molecular Physics of Shan Department of Chemistry, Zhengzhou University,Zhengzhou, 450001,China School of Physics and Electronic Engineering, Key Laboratory of Atomic and Molecular Physics of Shan
国际会议
杭州
英文
168-175
2007-04-01（万方平台首次上网日期，不代表论文的发表时间）