Electrons in chemical reactions, first principles
نویسندگان
چکیده
منابع مشابه
First-principles study of chemical reactions at metal surfaces
We have studied the adsorption state and the hydrogenation process of formate on clean and Zn-deposited Cu(111) surfaces by using DFT-GGA-pseudopotential calculations. After the deposition of Zn on the Cu(111) surface, the Zn atom is substitutionally adsorbed in the first layer of the Cu surface and Cu-Zn surface alloys are formed which is in agreement with experimental results. However, our ca...
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ژورنال
عنوان ژورنال: Journal of Chemical Education
سال: 1983
ISSN: 0021-9584,1938-1328
DOI: 10.1021/ed060pa128.1