Trends in the chemical reactivity of surfaces studied by ab initio quantum-dynamics calculations
نویسندگان
چکیده
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 equation via a coupledchannel technique. The results are discussed in the light of current concepts for a reactivity theory. @S0163-1829~99!01720-8#
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