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引用本文格式: Gao Lu-Yang,Niu Jia-Jie,Zhou Mei-Mei,Zhou Xin-Yao,Yan Wan-Di,Chen Wei-Guang,唐亚楠. First principles study of small gas molecules adsorb on metal-supported graphene systems [J]. J. At. Mol. Phys., 2022, 39: 041007 (in Chinese) [高路洋,牛佳洁,周梅梅,周欣瑶,闫婉迪,陈卫光,唐亚楠. 第一性原理研究气体小分子吸附的石墨烯负载金属原子体系 [J]. 原子与分子物理学报, 2022, 39: 041007]
 
第一性原理研究气体小分子吸附的石墨烯负载金属原子体系
First principles study of small gas molecules adsorb on metal-supported graphene systems
摘要点击 86  全文点击 15  投稿时间:2021-07-11  修订日期:2021-08-03
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DOI编号   
中文关键词   气体小分子  吸附特性  电子结构  密度泛函理论
英文关键词   Small gas molecules  Adsorption property  Electronic structure  Density functional theory
基金项目   
作者单位E-mail
高路洋 郑州师范学院  
牛佳洁 郑州师范学院  
周梅梅 郑州师范学院  
周欣瑶 郑州师范学院  
闫婉迪 郑州师范学院  
陈卫光 郑州师范学院  
唐亚楠 郑州师范学院 yntang2010@163.com 
中文摘要
    石墨烯负载的单个金属原子体系(M-gra)具有高的结构稳定性,显正电性的金属原子可作为活性位用在气敏器件和催化材料. 本文采用基于密度泛函理论的第一性原理方法研究单个有毒气体小分子(NO和CO)在M-gra表面的吸附特性. 研究结果表明:单个NO分子吸附的稳定性高于CO分子,由于其能够从反应衬底获得更多的转移电荷,因此,M-gra衬底对NO分子表现出高的灵敏度. 此外,不同小分子吸附能够改变M-gra体系的电荷密度和自旋电荷分布,进而使得气体分子吸附体系表现出不同大小的磁矩. 通过对比气体分子吸附前后M-gra体系的磁矩变化,能够有效判断吸附分子和反应衬底的类型.
英文摘要
    Single-atoms metal supported graphene (M-gra) structures exhibit high stability and the positively charged of metal dopants within graphene as active sites can be used as gas sensors and catalytic materials. The adsorption characters of toxic gas molecules (CO and NO) on M-gra surfaces are studied by using first-principle calculations based on density functional theory. The calculated results show that the adsorption of single NO molecule is more stable than that of CO, due to its gaining the more transferred electrons from the reactive substrates, thus the M-gra sheets display high sensing for NO molecule. In addition, different kinds of gas adsorptions can affect the charge density and spin charge distributions of M-gra systems, resulting in these gases adsorbed systems exhibit various magnetic moments. According to the change in magnetic moments before and after the gas adsorbed systems, the types of gas molecules and reactive substrates can be effectively distinguished.

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