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Inspired by the experimental synthesis of Pd-based single-atom alloy (SAA) catalysts which display high performance for reactions in the chemical industry. In this work, we have designed a Pd 10 Sb 3  SAA alloy cluster as an efficient catalyst for CO oxidation. It is stable at 400 K for 3 ps under the ab-initio molecular dynamic simulation. Compared with Pd 13 , the Sb atom transfers electrons to the neighbour Pd atom, which induces its  4d  states near the fermi level reduced much more. As a result, Pd 10 Sb 3  show much weaker adsorptions of CO and O 2 . In addition, CO and O 2  prefer to be adsorbed on the Pd site rather than on the Sb site. Thus, we have considered the full path for CO oxidation on the pure Pd site on Pd 13  and Pd 10 Sb 3  clusters. Compared with Pd 13 , on Pd 10 Sb 3  the barrier of the rate-limiting step, that is the peroxide-like OO-CO intermediate formation, decreases by 0.54 eV which indicates Pd 10 Sb 3  can be a potential catalyst for CO oxidation.

A theoretical study of the Pd 10 Sb 3 single-atom alloy cluster for CO oxidations