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The reactive behavior of NO on Pd(111) has been studied using a semiempirical theoretical method. The adsorption sites and the related electronic structure have been considered. In particular, the dissociation process has been studied and compared with CO. Different dissociation mechanisms have been proposed and the formation of NCO species has been considered. The results follow the trends reported in the experimental literature.
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Garda et al. (2001) studied this question.
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