Abstract
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 Pd10Sb3 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 Pd13, 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, Pd10Sb3 show much weaker adsorptions of CO and O2. In addition, CO and O2 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 Pd13 and Pd10Sb3 clusters. Compared with Pd13, on Pd10Sb3 the barrier of the rate-limiting step, that is the peroxide-like OO-CO intermediate formation, decreases by 0.54 eV which indicates Pd10Sb3 can be a potential catalyst for CO oxidation.
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