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

ZHANG Xiao; WU Fei; LIU Fuqiang; ZHAO Xin; CHEN Chen; ULLAH Safi; CHENG Ting; SONG Li; TIAN Yuan

doi:10.13205/j.hjgc.202609011

Volume 44 Issue 9

Sep. 2026

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ZHANG Xiao, WU Fei, LIU Fuqiang, ZHAO Xin, CHEN Chen, ULLAH Safi, CHENG Ting, SONG Li, TIAN Yuan. Density functional theory study on adsorption behavior of nitrogen dioxide molecules on manganese doped graphene[J]. ENVIRONMENTAL ENGINEERING , 2026, 44(9): 99-107. doi: 10.13205/j.hjgc.202609011

Citation:

ZHANG Xiao, WU Fei, LIU Fuqiang, ZHAO Xin, CHEN Chen, ULLAH Safi, CHENG Ting, SONG Li, TIAN Yuan. Density functional theory study on adsorption behavior of nitrogen dioxide molecules on manganese doped graphene[J]. ENVIRONMENTAL ENGINEERING , 2026, 44(9): 99-107. doi: 10.13205/j.hjgc.202609011

Citation:

ZHANG Xiao, WU Fei, LIU Fuqiang, ZHAO Xin, CHEN Chen, ULLAH Safi, CHENG Ting, SONG Li, TIAN Yuan. Density functional theory study on adsorption behavior of nitrogen dioxide molecules on manganese doped graphene[J]. ENVIRONMENTAL ENGINEERING , 2026, 44(9): 99-107. doi: 10.13205/j.hjgc.202609011

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

doi: 10.13205/j.hjgc.202609011

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

Received Date: 2025-06-22
Available Online: 2026-11-05

Abstract

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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References(25)

References

[1]	ABDULRIDHA S K，ABDULSATTAR M A，HUSSEIN M T. Sensitivity of SnO₂ nanoparticles/reduced graphene oxide hybrid to NO₂ gas:a DFT study［J］. Structural Chemistry，2022，33（6）:2033-2041.
[2]	LI X Y，ZHANG K S. Analysis on relationships of gaseous pollutants NO₂ and SO₂ with atmospheric particles in Chengdu［J］. Environmental Engineering，2019，37（6）:111-116. 李欣悦，张凯山. 成都市气态污染物NO₂、SO₂与大气颗粒物相关性分析［J］. 环境工程，2019，37（6）:111-116.
[3]	MATTHAIOS V N，KRAMER L J，SOMMARIVA R，et al. Investigation of vehicle cold start primary NO₂ emissions inferred from ambient monitoring data in the UK and their implications for urban air quality［J］. Atmospheric Environment，2019，199:402-414.
[4]	ALAM M J，RAPPENGLUECK B，RETAMA A，et al. Investigating the complexities of VOC sources in Mexico City in the years 2016-2022［J］. Atmosphere，2024，15（2）:15020179.
[5]	ZHANG J N，XIAO H L，LIU P，et al. Evaluation and prospect of treatment technology for volatile organic compounds［J］. Environmental Engineering，2023，41（9）:54-60. 张嘉妮，肖海麟，刘鹏，等. 挥发性有机物治理技术评估与展望［J］. 环境工程，2023，41（9）:54-59.
[6]	NI J，QUINTANA M，SONG S. Adsorption of small gas molecules on transition metal（Fe，Ni and Co，Cu）doped graphene:a systematic dft study［J］. Physica E-Low-Dimensional Systems& Nanostructures，2020，116:113768.
[7]	POH H L，SIMEK P，SOFER Z，et al. Sulfur-doped graphene via thermal exfoliation of graphite oxide in H₂S，SO₂ or CS₂ gas［J］. ACS Nano，2013，7（6）:5262-5272.
[8]	SIBURIAN R，SEBAYANG K，SUPENO M，et al. Effect of N-doped graphene for properties of Pt/N-doped graphene catalyst［J］. ChemistrySelect，2017，2（3）:1188-1195.
[9]	JYOTI R，CHAUHAN M，KASHYAP R，et al. A dft modulated analysis of manganese doped graphene nanoribbons as a potential material for sensing of highly toxic gases CO，PH₃ and SbH₃［J］. Physica Scripta，2023，98（4）.
[10]	ZHANG H P，HU W，DU A，et al. Doped phosphorene for hydrogen capture:a DFT study［J］. Applied Surface Science，2018，433:249-255.
[11]	HAFNER J. Ab-initio simulations of materials using VASP:density-functional theory and beyond［J］. Journal of Computational Chemistry，2008，29（13）:2044-2078.
[12]	KRESSE G，FURTHMÜLLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set［J］. Physical Review B，1996，54（16）:11169-11186.
[13]	PERDEW J P，BURKE K，ERNZERHOF M. Generalized gradient approximation made simple［J］. Physical Review Letters，1996，77（18）:3865-3868.
[14]	PERDEW J P，CHEVARY J A，VOSKO S H，et al. Atoms，molecules，solids，and surfaces:applications of the generalized gradient approximation for exchange and correlation［J］. Physical Review B，1992，46（11）:4978-4987.
[15]	SETIADI J，ARNOLD M D，FORD M J. Li-ion adsorption and diffusion on two-dimensional silicon with defects:a first principles study［J］. ACS Applied Materials& Interfaces，2013，5（21）:10690-10695.
[16]	RAJAGOPAL A K，CALLAWAY J. Inhomogeneous electron gas［J］. Physical Review B，1973，7（5）:1912-1922.
[17]	KOHN W，SHAM L. Self-consistent equations including exchange and correlation effects［J］. Physical Review，1965，140（4A）:A1133-A1138.
[18]	ZHANG X，CHEN C，CHENG T，et al. Optimizing the local charge of graphene via iron doping to promote the adsorption of formaldehyde molecules—a density functional theory study［J］. Coatings，2023，13（12）:2034.
[19]	YANG Y Z，CHEN C，WU F，et al. Density functional theory study on adsorption of sulfur dioxide molecules on Mn-doped graphene［J］. Nonferrous Metals（Extractive Metallurgy），2024（8）:113-121，128. 杨一卓，陈晨，吴菲，等. Mn掺杂石墨烯吸附二氧化硫分子的密度泛函理论研究［J］. 有色金属（冶炼部分），2024（8）:113-121，128.
[20]	ZHU Q，WANG S Q. First principles study of halogens adsorption on intermetallic surfaces［J］. Applied Surface Science，2016，364:29-36.
[21]	CHENG T，CHEN C，ZHANG X，et al. Density functional theory research about adsorption properties of formaldehyde molecule on Mn doped zigzag（8，0）type single-walled carbon nanotubes［J］. Materials Reports，2024，38（4）:22040187. 程婷，陈晨，张晓，等. Mn掺杂Zigzag（8，0）型单壁碳纳米管吸附甲醛分子的密度泛函理论研究［J］. 材料导报，2024，38（4）:22040187.
[22]	ALVARADO-LEAL L A，FERNANDEZ-ESCAMILLA H N，GUERRERO-SANCHEZ J，et al. Formaldehyde adsorption on a hydrogenated gallium nitride monolayer:a density functional theory study［J］. Applied Surface Science，2020，506:144944.
[23]	LIU T，QIN H，YANG D，et al. First principles study of gas molecules adsorption on monolayered β-SnSe［J］. Coatings，2019，9（6）:390.
[24]	MUHAMMAD R，SHUAI Y，TAN H P. First-principles study on hydrogen adsorption on nitrogen doped graphene［J］. Physica E-Low-Dimensional Systems& Nanostructures，2017，88:115-124.
[25]	ZHANG J N，MA L，ZHANG M，et al. Effects of gas adsorption on electronic and optical properties of palladium-doped graphene:first-principles study［J］. Physica E-Low-Dimensional Systems& Nanostructures，2020，118:113879.