کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1409345 | 1501751 | 2014 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical structural study on the adsorption properties of aliphatic aldehydes on ZnO nanoclusters and graphene-like nanosheets systems
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structure optimizations for some aliphatic aldehydes adsorbed on ZnO nanoclusters, and graphene-like nanosheets were carried out using the B3LYP/LanL2DZ calculations and the adsorption energies were calculated. It was considered that adsorption of the examined aldehydes on the ZnO nanoclusters and graphene-like nanosheets occurred through carbonyl oxygens of aldehyde molecules with the surface Zn2+ ions of the central ring. Aldehydes with the general formula of R-COH (R denotes a branched or linear aliphatic chain with maximum of three carbon atoms) were considered. Also, Effects of chain length were investigated on the orientation of the aldehyde molecules with respect to the nanosheet and nanocluster surfaces. Findings revealed that the adsorption energy was decreased with enhancing chain length. However, the most negative adsorption energy was obtained for iso-butyraldehyde, as a branched aldehyde. Interaction of the aldehyde molecules with the surfaces of nanosheets were analyzed by means of DOS analysis and Bader's method. We hope the obtained results be helpful in identifying the mechanism of cyclotrimerization of aliphatic aldehydes on the surface of zinc oxide nanoparticles.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volumes 1065â1066, 22 May 2014, Pages 135-142
Journal: Journal of Molecular Structure - Volumes 1065â1066, 22 May 2014, Pages 135-142
نویسندگان
R. Tayebee, N. Zamand, A. Hosseini-nasr, M. Kargar Razi,