کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416634 | 1506903 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Hydrophilic property of Ru (0Â 0Â 0Â 1) with and without H adatoms
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In this work, hydrophilic property of Ru (0Â 0Â 0Â 1) with and without H adatoms was theoretically studied to increase the understanding of the partial hydrogenation of benzene to cyclohexene over ruthenium catalysts. Density functional theory based calculations suggest that formation of hydrogen bonding among the adsorbed H2O molecules results in a weakened interaction between the water adlayer and Ru (0Â 0Â 0Â 1), while the calculated heat of adsorption containing the contribution of hydrogen bonding is no longer suitable for evaluating the hydrophilic property of the metal surface. The presence of H adatoms exerts an electrostatic repulsion on the adsorbed H2O molecules; thereby the latter can be in the state of chemisorption or physisorption on the Ru metal depending on the number of immediately adjacent H adatoms and on the relative distance to the H adatoms. By tuning the coverage of H adatoms, the surface hydrophilic/hydrophobic balance of the Ru metal can be effectively adjusted, which provides an approach to improve the selectivity to cyclohexene in the partial hydrogenation of benzene.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 942, Issues 1â3, 28 February 2010, Pages 77-82
Journal: Journal of Molecular Structure: THEOCHEM - Volume 942, Issues 1â3, 28 February 2010, Pages 77-82
نویسندگان
Pei-Qing Yuan, Yue-Ming Ma, Xiao-ke Li, Bing-Qiang Wang, Zhen-Min Cheng, Wei-Kang Yuan,