Study of solvents effect on distribution of configurational and conformational isomers of apo-tirucallol theoretically and experimentally |
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Authors: | Jie Ren Xiang-Hai Cai Hua-Fang Fan Jin-Xing Cao Tou-Geng Liao Xiao-Dong Luo Hua-Jie Zhu |
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Institution: | aDipartimento di Chimica Fisica, Università Ca’ Foscari di Venezia, Dorsoduro 2137, I-30123 Venezia, Italy |
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Abstract: | The adsorption of carbon monoxide on the rutile (1 1 0) and the anatase (1 0 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 (1 1 0) acid site seems to be slightly more electrophilic than that of the anatase (1 0 1) one. |
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Keywords: | Adsorption Carbon monoxide Rutile Anatase Density functional calculations |
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