کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5425086 1395847 2008 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles calculations of methylamine and methanol adsorption on hydroxylated quartz (0 0 0 1)
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
First principles calculations of methylamine and methanol adsorption on hydroxylated quartz (0 0 0 1)
چکیده انگلیسی
Density functional theory calculations have been used to study the adsorption of methylamine and methanol on the hydroxylated (0 0 0 1) surface of α-quartz. The surface structure for these calculations was based on the structure reported recently by Goumans et al. [T.P.M. Goumans, A. Wander, W.A. Brown, C.R.A. Catlow, Phys. Chem. Chem. Phys. 9 (2007) 2146]. Adsorption of methylamine or methanol in their most energetically preferred sites occurs by breaking one of the hydrogen bonds that exists on the bare surface and creating two hydrogen bonds between the surface and the adsorbed molecule. We report the adsorption energy and the vibrational frequencies associated with adsorption of these two species. Understanding the adsorption of these species on α-quartz (0 0 0 1) will be useful in future consideration of the adsorption of chiral molecules such as amino acids on this surface, which is intrinsically chiral.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 602, Issue 14, 15 July 2008, Pages 2478-2485
نویسندگان
, , ,