-
In order to study the adsorption of NO2 on pristine graphene and doped graphene (N-doped, Zn-doped, and N-Zn co-doped), we have simulated the adsorption process by applying the first-principles plane-wave ultrasoft pseudopotentials of the density-functional theory. The adsorption energy, Mulliken distribution, differential charge density, density of states and optical properties of NO2 molecules adsorbed on the graphene surface were calculated. The results show that the doped graphene surface exhibits higher sensitivity to the adsorption of NO2 compared with the pristine graphene surface, and the order of adsorption energies is as follows: N-Zn co-doped surface > Zn-doped surface > N-doped surface > pristine surface. Pristine graphene and N-doped graphene surfaces have weak interactions with NO2 and are physical adsorption. Zn-doped and N-Zn co-doped graphene surfaces form chemical bonds with NO2 and are chemisorbed. In the visible range, among the three doping modes, the N-Zn co-doped surface is the most effective for improving the optical properties of graphene, with the peak absorption and reflection coefficients improved by about 1.12 and 3.42 times, respectively, compared with those of pristine graphene. The N-Zn co-doped graphene not only enhances the interaction between the surface and NO2, but also improves the optical properties of the material, which provides theoretical support and experimental guidance for NO2 gas detection and sensing based on graphene substrate.
-
Keywords:
- NO2 /
- Graphene /
- Adsorption /
- First principles
-
[1] Cooper M J, Martin R V, Hammer M S, Levelt P F, Veefkind P, Lamsal L N, Krotkov N A, Brook J R, McLinden C A 2022 Nature 601 380
[2] Gholami F, Tomas M, Gholami Z, Vakili M 2020 Sci. Total. Environ. 714 136712
[3] Wang S, Liu J, Yi H, Tang X L, Yu Q J, Zhao S Z, Gao F Y, Zhou Y S, Zhong T T, Wang Y X 2022 Chemosphere 291 132917
[4] Lim H, Kwon H, Kang H, Jang J E, Kwon H J 2023 Nat. Commun. 14 3114
[5] Gao Z Y, Li L L, Huang H Y, Xu S P, Yan G, Zhao M L, Ding Z 2020 Appl. Surf. Sci. 527 146939
[6] Geng X, Li S W, Mawella-Vithanage L, Ma T, Kilani M, Wang B W, Ma L, Hewa-Rahinduwage C C, Shafikova A, Nikolla E, Mao G Z, Brock S L, Zhang L, Luo L 2021 Nat. Commun. 12 4895
[7] Xiong F, Peng Z M, Ding Y J, Du Y J 2022 Acta Phys. Sin. 71 203302 (in Chinese) [熊枫, 彭志敏, 丁艳军, 杜艳君 2022 物理学报 71 203302]
[8] Zhao S K, Shen Y B, Zhou P F, Zhong X X, Han C, Zhao Q, Wei D Z 2019 Sens. Actuat. B-Chem. 282 917
[9] Choi M S, Kim M Y, Mirzaei A, Kim S I, Baek S H, Chun D W, Jin C H, Lee K H 2021 Appl. Surf. Sci. 568 150910
[10] Brophy R E, Junker B, Fakhri E A, Arnason H Ö, Svavarsson H G, Weimar U, Bârsan N, Manolescu A 2024 Sens. Actuat. B-Chem. 410 135648
[11] Rani S, Kumar M, Garg P, et al. Rani S, Kumar M, Garg P, Parmar R, Kumar A, Singh Y, Baloria V, Deshpande U, Singh V N 2022 ACS Appl. Mater. Interfaces 14 15381
[12] Yu W, Sisi L, Haiyan Y, Luo J 2020 Rsc Adv. 10 15328
[13] Dong Q C, Xiao M, Chu Z Y, Li G C, Zhang Y 2021 Sensors 21 3386
[14] Gui Y G, Peng X, Liu K Ding Z Y 2020 Phys. E 119 113959
[15] Zhu P C, Tang F, Wang S F, Cao W, Wang Q 2022 Mater. Today Commun. 33 104280
[16] Li Q F, Chen W L, Liu W H, Sun M L, Xu M H, Peng H L, Wu H Y, Song S X, Li T H, Tang X H 2022 Appl. Surf. Sci. 586 152689
[17] Hong H S, Ha N H, Thinh, D D, Nam N H, Huong N T, Hue N T, Hoang T V 2021 Nano Energy 87 106165
[18] Zhang T, Sun H, Wang F D, Zhang W D, Tang S W, Ma J M, Gong H W, Zhang J P 2017 Appl Surf Sci. 425 340
[19] Choudhuri I, Patra N, Mahata A, Ahuja R, Pathak B 2015 J. Phys. Chem. C 119 24827
[20] Shukri M S M, Saimin M N S, Yaakob M K, Yahya M Z A, Taib M F M 2019 Appl. Surf. Sci. 494 817
[21] Shamim S U D, Roy D, Alam S, Piya A A, Rahman M S, Hossain M K, Ahmed F 2022 Appl. Surf. Sci. 596 153603
[22] Zhang X X, Yu L, Gui Y G, Hu W H 2016 Appl. Surf. Sci. 367 259
[23] Jia X, An L 2019 Mod. Phys. Lett. B 33 1950044
[24] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys-Condens. Mat. 14 2717
[25] Yang Z H, Wang Z Y, Su X P 2012 J. Cent. South Univ. 19 1796
[26] Basiuk V A, Henao-Holguin L V 2014 J. Comput. Theor. Nanosci. 11 1609
[27] Zhu H Q, Feng Q. 2014 Acta Phys. Sin. 63 133101 (in Chinese) [朱洪强, 冯庆2014物理学报 63 133101]
[28] Gao X, Zhou Q, Wang J X, Xu L N, Zeng W 2020 Appl. Surf. Sci. 517 146180
[29] Zheng T, Traian D, Thomas F 2021 Phys. Chem. Chem. Phys. 23 19627
[30] Ping L K, Mohamed M A, Mondal A K, Taib M F M, Samat M H, Berhanuddin D D, Menon P S, Bahru R 2021 Micromachines 12 348
Metrics
- Abstract views: 92
- PDF Downloads: 3
- Cited By: 0
下载:
