کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5426236 1395883 2007 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
An ab initio analysis of adsorption and diffusion of silver atoms on alumina surfaces
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
An ab initio analysis of adsorption and diffusion of silver atoms on alumina surfaces
چکیده انگلیسی

The adsorption and diffusion of silver adatoms on a variety of different surface terminations of alumina was studied with density functional theory. Both Al and O terminated surfaces of α-Al2O3(0 0 0 1), as well as hydroxylated versions of these surfaces, were examined. The results indicate that Ag bonds weakly to the Al terminated surface and has low barriers for diffusion. This suggests that the diffusion of Ag on the alumina terminated surface is very rapid. Ag bonds much more strongly, however, to the O-terminated surface which results in higher diffusion barriers. Calculations for Ag on hydroxylated surfaces indicate that the presence of water serves to lower barriers to diffusion for Ag atoms as compared to the oxygen terminated surface but decreases diffusion as compared to the aluminum terminated surface. The results described herein help to provide a more detailed understanding of the observed surface wetting of other transition metals upon hydroxylated alumina surfaces.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 601, Issue 1, 1 January 2007, Pages 134-145
نویسندگان
, , , , , , ,