Structural Properties of Pt-Doped Co(111) and the Effect of CO Adsorption on Alloy Surfaces: A DFT Study

IF 2 3区化学 Q3 CHEMISTRY, PHYSICAL

International Journal of Quantum Chemistry Pub Date : 2025-07-25 DOI:10.1002/qua.70090

Jian-Hui Zhang, Jing Liu, Ya-Dian Xie, Hong-Mei Mu, Jia Liu, Wen-Ya Li, Yan-Li Leng

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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) > Co(111) > Pt₂/Co(111) > Pt₃/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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pt掺杂Co（111）的结构特性及Co在合金表面吸附的影响：DFT研究

构建低负载贵金属和非贵金属的活性位点被认为是合理设计催化剂的一种有前途的策略。本文利用密度泛函理论研究了Ptn/Co(111) （n = 0-3）上掺杂pt的Co（111）表面以及Co在Ptn/Co（111）上的吸附特性。研究结果表明，表面钴原子被铂原子取代的稳定结构的铂覆盖率不超过1/ 2ml。此外，还对CO在Ptn/CO (111) （n = 0-3）表面的吸附行为进行了考察。测定的CO在4个表面上的吸附能分别为- 1.707、1.712、- 1.667和- 1.647 eV。值得注意的是，吸附能的顺序为：Pt/Co(111) > Co(111) > Pt2/Co(111) > Pt3/Co（111）。该研究证实，单Pt原子掺杂在CO（111）表面上的CO吸附能达到最佳，表明即使在低Pt加载率下也具有高催化活性的潜力。

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来源期刊

International Journal of Quantum Chemistry 化学-数学跨学科应用

CiteScore

4.70

自引率

4.50%

发文量

185

审稿时长

2 months

期刊介绍： Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.