DFT study examines CO adsorption energies on Pt-doped Co surfaces, indicating optimal adsorption behavior. It reveals potential enhancements in catalytic activity with minimal Pt loading.
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) > Co(111) > Pt 2 /Co(111) > 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.
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Zhang et al. (2025) studied this question.
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