Structural Properties of Pt‐Doped Co(111) and the Effect of <scp>CO</scp> Adsorption on Alloy Surfaces: A <scp>DFT</scp> Study

ABSTRACT The construction of active sites with low loadings of noble and nonnoble metals is regarded as a promising strategy for the rational design of catalysts. Herein, we investigated the Pt‐doped Co(111) surfaces and the characteristics of CO adsorption on Pt n /Co(111) ( n = 0–3) using Density Functional Theory. The research results indicate that the stable structures with surface cobalt atoms substituted by platinum atoms have a platinum coverage not exceeding 1/2 ML. In addition, an examination of the adsorption behavior of CO on Pt n /CO (111) ( n = 0–3) surfaces was conducted. The determined adsorption energies for CO on four surfaces were −1.707, 1.712, −1.667, and −1.647 eV, respectively. Notably, the sequence of adsorption energy is as follows: Pt/Co(111) &gt; Co(111) &gt; Pt 2 /Co(111) &gt; Pt 3 /Co(111). The study confirms that optimal CO adsorption energy on the Co (111) surface is achieved with a single Pt atom doping, indicating potential for high catalytic activity even at low rates of Pt loading.