1 + 1′ > 2: Heteronuclear Biatom Catalyst Outperforms Its Homonuclear Counterparts for CO Oxidation

By means of density functional theory (DFT) computations, the CO/O2 adsorption and CO oxidation pathways on the biatom catalyst, namely the heteronuclear Fe1Cu1@C2N, in comparison with its homonuclear counterparts Fe2@C2N and Cu2@C2N are systemically investigated. The reactions of O2 dissociation and CO oxidization with preadsorbed CO or O2 are comparably studied. The computations find that the heteronuclear species Fe1Cu1@C2N possesses high stabilities and is feasible to be synthesized experimentally. More importantly, the heteronuclear Fe1Cu1@C2N catalyst has even better catalytic activity toward CO oxidation than its homonuclear counterparts, especially, without suffering the CO-poisoning problem. Considering the myriad of unexplored heteronuclear dimers that can be potentially anchored at appropriate supports, this work opens a new avenue and provides a useful guideline for further developing bimetal-based nanocatalysts.