原子与分子物理学报2026，Vol.43Issue(6)：9-17,9.DOI:10.19855/j.1000-0364.2026.061002
金属体系中NO非均相还原的氧催化机制
Oxygen-catalyzed mechanism of heterogeneous NO reduction in metal-based systems
摘要
Abstract
Nitric oxide(NO)is a major air pollutant,and its efficient removal is essential for environmental pro-tection and human health.While metal modification has been widely used to improve the NO reduction perform-ance of bio-based adsorbents,the synergistic role of oxygen atoms remains unclear.In this study,density func-tional theory(DFT)was used to investigate the effects of Be,Mg,Ca,and Sr metals and their oxygen-coordi-nated systems on NO adsorption and heterogeneous reduction.The results show that metal loading enhances coop-erative NO adsorption,and oxygen atoms further improve this effect by promoting adsorption and lowering the ac-tivation energy from IM1 to TS1.Electrostatic potential analysis reveals that oxygen atoms act as"electron chan-nels,"facilitating electron transfer from the carbon surface to metal or NO molecules.Similar behavior was ob-served for NO2 adsorption.This work clarifies the catalytic role of oxygen in metal-modified systems and provides theoretical guidance for designing efficient NO2 adsorbents.关键词
非均相还原/NO/密度泛函理论Key words
Heterogeneous reduction/NO/Density functional theory分类
化学化工引用本文复制引用
薛文彬,陈斌,陈珂鑫,范茂佳,曾玉洁,李金颖,徐诚信..金属体系中NO非均相还原的氧催化机制[J].原子与分子物理学报,2026,43(6):9-17,9.基金项目
国家自然科学基金(52176016) （52176016）
上海市科技带头人(21XD1433400) （21XD1433400）
