二氧化氮分子在锰掺杂石墨烯上吸附行为的密度泛函理论研究

张晓; 吴菲; 刘福强; 赵鑫; 陈晨; ULLAH Safi; 程婷; 宋丽; 田园

doi:10.13205/j.hjgc.202609011

二氧化氮分子在锰掺杂石墨烯上吸附行为的密度泛函理论研究

doi: 10.13205/j.hjgc.202609011

张晓^1,2,
吴菲^2,3,
刘福强^4,5,
赵鑫^2,3,
陈晨^3, ,,
ULLAH Safi³,
程婷^1,2,
宋丽^1,2,
田园³

1. 江苏城市职业学院环境生态学院, 南京 210017;
2. 江苏省生态环境保护城乡水环境治理低碳发展工程技术中心, 南京 210017;
3. 江苏科技大学环境与化学工程学院, 江苏镇江 212100;
4. 南京大学环境学院污染控制与资源化研究国家重点实验室, 南京 210023;
5. 海南大学环境科学与工程学院海南省农林环境过程与生态调控重点实验室, 海口 570228

基金项目:

江苏省产学研合作项目“基于废纸资源化技术的新型环境功能材料研发”（BY20230033）

详细信息

作者简介:
张晓(1973—),女,教授,主要研究方向为污染物治理技术。zhangxiao@jsou.edu.cn

通讯作者:
陈晨(1983—),男,副教授,主要研究方向为新型环境材料。chenc@just.edu.cn

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出版历程
- 收稿日期: 2025-06-22
- 网络出版日期: 2026-11-05

Density functional theory study on adsorption behavior of nitrogen dioxide molecules on manganese doped graphene

ZHANG Xiao^1,2,
WU Fei^2,3,
LIU Fuqiang^4,5,
ZHAO Xin^2,3,
CHEN Chen^{3
, ,},
ULLAH Safi³,
CHENG Ting^1,2,
SONG Li^1,2,
TIAN Yuan³

1. School of Environmental Ecology, The City Vocational College of Jiangsu, Nanjing 210017, China;
2. Jiangsu Engineering and Technology Centre for Ecological and Environmental Protection in Urban and Rural Water Environment Management and Low Carbon Development, Nanjing 210017, China;
3. School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang 212100, China;
4. State Key Laboratory of Pollution Control and Resource Reuse, School of Environment, Nanjing University, Nanjing 210023, China;
5. Key Laboratory of Agro-Forestry Environmental Processes and Ecological Regulation of Hainan Province, School of Environmental Science and Engineering, Hainan University, Haikou 570228, China

摘要

摘要: 二氧化氮（NO₂）是典型气态污染物，对人体健康和大气环境均构成严重威胁。在气态污染物处理和浓度检测传感器领域，吸附技术被广泛应用，而高效的吸附材料则是其核心关键所在。石墨烯分子凭借其卓越的二维结构特性，被认为是一种极具潜力的气态分子吸附材料。尤其是在经过掺杂修饰之后，石墨烯的气体吸附性能得到了显著提升。研究借助于密度泛函理论，采用VASP计算软件，对NO₂分子在锰掺杂石墨烯上的吸附行为进行了系统的理论研究。结果表明：Mn掺杂石墨烯后，Mn原子成为NO₂分子的吸附活性位点；与在未掺杂石墨烯表面主要发生物理吸附过程不同，NO₂分子在Mn掺杂石墨烯表面表现出典型的化学吸附过程（显著的电子转移，较高的吸附能并形成化学键）；Mn的引入不仅增强了NO₂的吸附能力，还显著改变了吸附体系的光学性质，展示出其在气体浓度检测传感器领域的应用潜力。
- VASP计算软件 /
- 石墨烯 /
- 二氧化氮 /
- 吸附能 /
- 电荷转移
Abstract: Nitrogen dioxide （NO₂） is a significant gaseous air pollutant， primarily originating from various human activities such as industrial production， coal combustion， and vehicle exhaust emissions. It poses substantial risks to both human health and the atmospheric environment. Adsorption technology has been widely applied in the fields of gaseous pollutant treatment， including NO₂， as well as in the development of concentration detection sensors. Graphene， with its excellent two-dimensional structure， is considered a highly promising material for the adsorption of gaseous molecules. Graphene not only possesses a large specific surface area and excellent mechanical stability， but also has outstanding electron mobility and rapid photoresponse. In particular， its gas adsorption performance is significantly enhanced after doping and modification. Therefore， this study employed density functional theory （DFT） and the VASP computational software to conduct a systematic theoretical investigation into the adsorption behaviour of NO₂ molecules on manganese-doped graphene. The results indicated that after doping with Mn， the adsorption capacity of the graphene material for NO₂ molecules was significantly enhanced， and the doped Mn atoms became the key active adsorption sites for NO₂ molecules. Unlike the predominantly physical adsorption process occurring on the surface of undoped graphene， the NO₂ molecules exhibited a typical chemisorption process on the surface of Mn-doped graphene. Significant electron transfer occurred between the NO₂ molecule and the Mn atom， and a stable chemical bond was formed between them. The optical properties of the entire system changed significantly before and after adsorption. The introduction of Mn not only enhanced the adsorption capacity for NO₂ but also significantly altered the optical properties of the adsorption system. This demonstrates the excellent application potential of manganese-doped graphene materials in the adsorption and treatment of NO₂， as well as in the field of gas concentration detection sensors.
- VASP /
- graphene /
- NO₂ /
- adsorption energy /
- electron transfer

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参考文献(25)

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