CO在Co掺杂 PrO₂ 表面吸附的第一性原理研究

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中图分类号：0485 文献标志码：A 文章编号：1671-6841（2025）05-0088-07

DOI：10. 13705/j. issn.1671-6841. 2024071

Abstract： Highly active and low-cost catalysts for CO catalytic oxidation were the focus of recent research. The investigation of CO adsorption on catalyst surfaces was crucial in the domain of gas-phase reactions.In recent years，Pr-based catalysts received extensive attention，but few studies examined their surface mechanisms. The adsorption and oxidation kinetics of CO molecules on both Pr02（1 1 1） and Co0.03Pr0.97O2（11 （20 1）surfaces were systematicall examined in this study. The findings indicated that Co doping facilitated the catalytic oxidation of CO by augmenting Lewis base sites on the PrO2（111） surface.

Key Words： first-principles； adsorption； CO catalytic oxidation； oxygen vacancy formation energy； den-sity of states

0引言

一氧化碳（CO）主要来源于工业环境和汽车尾气，是主要的大气污染物之一[]。（剩余11862字）