کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417065 1506911 2009 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Density functional theory (DFT) study of the interaction of ammonia with pure and tungsten-doped ceria
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Density functional theory (DFT) study of the interaction of ammonia with pure and tungsten-doped ceria
چکیده انگلیسی
Our calculations show that ammonia binds to ceria at the Lewis and Brønsted acid sites, however this binding is very weak (<5 kcal/mol). In the presence of tungsten, the binding to the Lewis acid sites continues to be weak, while the binding to the Brønsted acid sites is increased significantly (to ∼10 kcal/mol). We have used the H-terminated surface to study the Brønsted acidity and as a corollary, we also report the significantly different binding of hydrogen to the pure and tungsten-doped ceria surfaces.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 912, Issues 1–3, 30 October 2009, Pages 73-81
نویسندگان
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