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

Autores UPV
Revista Journal of Catalysis


The mechanism of alkyne homocoupling over gold nanoparticles and clusters, isolated and supported on CeO2, has been theoretically investigated by means of periodic DFT calculations. The theoretical study indicates that O2 dissociation on gold generates basic O atoms able to abstract the proton of the alkyne, and cationic Aud+ and Au+ species that decrease the activation barrier for the CAC bond forming step. Kinetic results show that the base-free homocoupling of alkynes is effectively catalyzed by gold nanoparticles supported on different solids, and confirm the theoretical prediction