Partially oxidized gold nanoparticles: A catalytic base-free system for the aerobic homocoupling of alkynes

…, A Leyva-Pérez, J Oliver-Meseguer, D Combita…

Index: Boronat, Mercedes; Laursen, Siris; Leyva-Perez, Antonio; Oliver-Meseguer, Judit; Combita, Diego; Corma, Avelino Journal of Catalysis, 2014 , vol. 315, p. 6 - 14

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Citation Number: 6

Abstract

Abstract The mechanism of alkyne homocoupling over gold nanoparticles and clusters, isolated and supported on CeO 2, has been theoretically investigated by means of periodic DFT calculations. The theoretical study indicates that O 2 dissociation on gold generates basic O atoms able to abstract the proton of the alkyne, and cationic Au δ+ and Au+ species that decrease the activation barrier for the C single bond