Reactions at surfaces studied by ab initio dynamics calculations
نویسندگان
چکیده
منابع مشابه
Trends in the chemical reactivity of surfaces studied by ab initio quantum-dynamics calculations
Trends in the chemical reactivity of transition-metal surfaces have been studied at the example of the dissociative adsorption of hydrogen on the ~100! surfaces of Rh, Pd, and Ag. Detailed calculations of the six-dimensional potential-energy surfaces have been performed using density-functional theory. The adsorption dynamics has been investigated by solving the time-independent Schrödinger equ...
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ژورنال
عنوان ژورنال: Surface Science Reports
سال: 1998
ISSN: 0167-5729
DOI: 10.1016/s0167-5729(98)00008-9