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【分享】paper-show-Isopropanol adsorption on γ-Al2O3 surfaces
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1,作者：Gang Fenga, Chun-Fang Huoa, Chun-Mei Denga, Long Huanga, Yong-Wang Lia, Jianguo Wanga and Haijun Jiao(第一作者) 2,所在学校或单位（你所在单位）：State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001, PR China 3,文章题目 ：Isopropanol adsorption on γ-Al2O3 surfaces: A computational study 4,期刊名 ：Journal of Molecular Catalysis A: Chemical 5,年份，卷（期），起止页码 ：Volume 304, Issues 1-2, 1 May 2009, Pages 58-64 6,影响因子 :2.8 7,文章链接 ：http://www.sciencedirect.com/sci ... 5730f6063c4b7e18d0d 8,摘要： The adsorption of isopropanol on the clean and hydrated γ-Al2O3 (1 0 0) and (1 1 0) surfaces was investigated at the level of density functional theory. It is found that isopropanol interacts with the γ-Al2O3 surface via its −OH group. The most stable adsorption site on the (1 0 0) and (1 1 0) surfaces is Al(3) and Al(4), respectively, with the −OH group of isopropanol orientated to surface oxygen atom. The computed adsorption energies correlate well with the energy level of the surface Lewis sites. On the (1 0 0) surface with OH coverage of 8.8, Al(5) is the most stable adsorption site. On the (1 1 0) surface with OH coverages of 8.9 and 11.8, Al(2) and Al(1) are the available sites for adsorption. It is to note that water has much larger adsorption energies than isopropanol on both surfaces. 9,文章纳米盘链接：必须发到纳米盘，方便进不了数据库的朋友查阅。http://d.namipan.com/d/34012412f ... 5f530398250e2a31e00 |
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