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 and so on, have long been successfully dedicated to design superatoms. These rules, however, rely on altering the intrinsic properties, for example, the compositions or the number of valence electrons, of clusters, which is relatively complicated and inconvenient to manipulate, especially in experiments. Herein, by employing density functional theory calculations, the oriented external electric field (OEEF) was demonstrated to possess the capability of precisely and continuously regulating the electronic properties of clusters at will, representing a novel and noninvasive methodology in constructing stable superatoms because it hardly changes the geometries of clusters. More interestingly, the active sites formed by the charge redistribution upon the introduction of an OEEF could significantly promote the catalytic performance of the low-temperature CO oxidation over clusters. Considering the convenient source of the OEEF, the findings highlighted here may boost the potential applications of superatom-assembly nanomaterials in catalysis and materials science.