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- W2207647499 abstract "This chapter describes several computational studies of the thermodynamics of the Catalytica Pt(II) catalysts for selective oxidation of CH4 to CH3OH. All calculations were carried out at the B3LYP/LACVP(+) level, including the Poisson–Boltzmann continuum approximation to describe salvation effects. The chapter examines the thermodynamics of four possible reaction pathways, involving dissociative versus associative pathways; and oxidation-after (before)-activation pathways. The reaction energy profiles for the C–H activation via electrophilic substitution are presented. The results are summarized—(1) the dissocative pathway outweighs the associative pathway in the ammine system; while the associative pathway is competitive with the dissociative pathway in the bpym system, (2) the ammine system should be more active than the bpym systems, as both activation and oxidation steps are easier in the ammine system, in agreement with the experimental observation, and (3) the oxidation-after-activation pathways are preferable to the oxidation-before-activation pathways for the bpym systems; whereas the ammine ligands are in favor of the oxidation-before-activation pathways." @default.
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- W2207647499 date "2004-01-01" @default.
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- W2207647499 title "Selective oxidation of CH4 to CH3OH using the Catalytica (bpym)PtCl2 catalyst: a theoretical study" @default.
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- W2207647499 doi "https://doi.org/10.1016/s0167-2991(04)80101-0" @default.
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