Adsorption Behavior of Noble Metal Clusters and Their Alloys

Metal-adsorbate bond formation is a fundamental step in catalysis that determines the activity and selectivity of a particular catalyst. The synthesis of novel materials with tailored bond strengths can lead to the design of catalysts with desired functionality. In this work, density functional theory (DFT) was employed to determine the binding energy of several adsorbates (O, OH, H₂O, H, C, CO) on 10-atom metal clusters of the d ¹⁰ (Cu, Ag, Au) metals, namely the pure metals and their bimetallic combinations (CuAg, CuAu, AgCu, AgAu, AuCu, AuAg). A database of the adsorbate binding energies on these clusters was constructed, and descriptor-based models were developed, based on key electronic (d-band, electronegativity, charge) and structural (strain) properties of the clusters. In addition, the fundamental physicochemical properties of the catalysts that control metaladsorbate bonding are elucidated.