Isopropanol adsorption on γ-Al2O3 surfaces: A computational study
Isopropanol adsorption on γ-Al2O3 surfaces: A computational study
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DOI：
10.1016/j.molcata.2009.01.024
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发表时间：
2009-05
影响因子：
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通讯作者：
G. Feng;Chun-fang Huo;Chun-Mei Deng;Long Huang;Yong-wang Li;Jianguo Wang;H. Jiao
中科院分区：
文献类型：
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作者：
G. Feng;Chun-fang Huo;Chun-Mei Deng;Long Huang;Yong-wang Li;Jianguo Wang;H. Jiao
采用密度泛函理论研究了异丙醇在γ-Al_2O_3（100）和（110）表面的吸附行为.研究发现异丙醇通过其−OH基团与γ-Al 2 O3表面发生相互作用。在（100）和（110）表面上最稳定的吸附位分别是Al（3）和Al（4），异丙醇的−OH基团取向于表面氧原子。计算出的吸附能与表面刘易斯位的能级有很好的相关性。在OH覆盖度为8.8的（100）面上，Al（5）是最稳定的吸附位。在OH覆盖度为8.9和11.8的（110）面上，Al（2）和Al（1）是吸附的有效位。应注意，水在两个表面上的吸附能都比异丙醇大得多。
The adsorption of isopropanol on the clean and hydrated γ-Al2O3(100) and (110) surfaces was investigated at the level of density functional theory. It is found that isopropanol interacts with the γ-Al2O3surface via its −OH group. The most stable adsorption site on the (100) and (110) 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 (100) surface with OH coverage of 8.8, Al(5) is the most stable adsorption site. On the (110) 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.