Tuning the Electronic Properties and Performance of Low-Temperature CO Oxidation of the Gold Cluster by Oriented External Electronic Field

Conventional electronic rules, including Jellium and Wade-Mingos rules etc., have long been successfully dedicated to design superatoms. These rules, however, rely on altering the intrinsic properties, e.g. compositions or the number of valence electrons, of clusters, which is relatively complicated and inconvenient to manipulate, especially in experiments. Herein, by employing the density functional theory (DFT) calculations, oriented external electric field (OEEF) was demonstrated to possess the capability in precisely and continuously regulating the electronic properties of clusters at will, representing a novel and noninvasive methodology in constructing stable superatoms since it hardly changes the geometries of clusters. More interestingly, the active sites formed by the charge redistribution upon the introduction of OEEF could significantly promote the catalytic performance of the low-temperature CO oxidation over clusters. Considering the convenient source of OEEF, the findings highlighted here ma...