کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418185 | 1506943 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A quantum-mechanical study of CO adsorbed on TiO2: A comparison of the Lewis acidity of the rutile (1Â 1Â 0) and the anatase (1Â 0Â 1) surfaces
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
The adsorption of carbon monoxide on the rutile (1Â 1Â 0) and the anatase (1Â 0Â 1) surfaces has been investigated by a periodic approach using hybrid-exchange density functional theory; the quantum-mechanical study on the CO adsorption on the anatase surface has been carried out for the first time. The full optimization of the systems has been performed by considering different surface coverages and periodicities. The adsorption energetics have been investigated, on the basis of a recently proposed model, in terms of interaction, distortion and binding energies and the lateral effects have been analyzed using a simple model of nearest and next-nearest neighboring molecules. The experimental adsorbed CO stretching frequencies have been compared with the computed ones obtained by considering the highest investigated periodicity. The Lewis acidity of the two surfaces is comparable and the rutile (1Â 1Â 0) acid site seems to be slightly more electrophilic than that of the anatase (1Â 0Â 1) one.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 858, Issues 1â3, 15 June 2008, Pages 72-76
Journal: Journal of Molecular Structure: THEOCHEM - Volume 858, Issues 1â3, 15 June 2008, Pages 72-76
نویسندگان
Jessica Scaranto, Santi Giorgianni,