Metal-functionalized BCN nanocages for Cl2, COCl2, H2S, and NH3 detection: a DFT study on sensing efficiency, humidity effects, and thermal stability
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · Gas Sensing Nanomaterials and Sensors · 2D Materials and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (49)
Show source-provided references
1. Seyed Ghoreishi F, Mahmoudi A, Moradi Dehaghi S (2024) DFT insights into the electronic properties and gas sensing performance of C19X (X = C, N, and Si) nanocages for the detection of CO2, CO, N2, and H2 gases. Diamond Relat Mater 148:111348. https://doi.org/10.1016/J.DIAMOND.2024.11134810.1016/J.DIAMOND.2024.111348 ↗
2. Zhang J, Li T, Zhang H, Huang Z, Zeng W, Zhou Q (2024) Ni decorated ReS2 monolayer as gas sensor or adsorbent for agricultural greenhouse gases NH3, NO2 and Cl2: a DFT study. Mater Today Chem 38:102114. https://doi.org/10.1016/J.MTCHEM.2024.10211410.1016/J.MTCHEM.2024.102114 ↗
3. Zhang T, He G, Gui Y, Liu S, Li Y, Cao L (2024) Investigating the adsorption performance of agricultural greenhouses hazardous gases on Rh doped HfX2 (X = S, Se) monolayers through DFT for potential gas sensor applications. Surf Interface 52:104914. https://doi.org/10.1016/J.SURFIN.2024.10491410.1016/J.SURFIN.2024.104914 ↗
4. Khatun R, Rocky MH, Roy D, Roman AA, Ahmed MT (2024) Ab initio study of Ti-doped C3N nanosheet as COCl2, O3, and HCN gas sensor. Comput Theor Chem 1239:114769. https://doi.org/10.1016/J.COMPTC.2024.11476910.1016/J.COMPTC.2024.114769 ↗
5. Kian M, Tazikeh-Lemeski E (2020) Adsorption behavior of aromasin onto C20 and C24 Nano-Cages: density functional theory study. Russ J Inorg Chem 65:1848–1853. https://doi.org/10.1134/S0036023620120074/METRICS10.1134/S0036023620120074/METRICS ↗
6. Tahmaszade F, Shamlouei HR (2019) Effect of C20 nanocage on electrical, optical and structural properties of tetraphenylporphyrin with Zn and Mg central metal. Polyhedron 157:310–315. https://doi.org/10.1016/J.POLY.2018.10.00310.1016/J.POLY.2018.10.003 ↗
7. Prinzbach H, Weller A, Landenberger P, Wahl F, Wörth J, Scott LT et al (2000) Gas-phase production and photoelectron spectroscopy of the smallest fullerene, C20. Nat 2000 4076800 407:60–63. https://doi.org/10.1038/3502403710.1038/35024037 ↗
8. Prinzbach H, Wahl F, Weiler A, Landenberger P, Wörth J, Scott LT et al (2006) C20 carbon clusters: fullerene–boat–sheet generation, mass selection, photoelectron characterization. Chem Eur J 12:6268–80. https://doi.org/10.1002/CHEM.20050161110.1002/CHEM.200501611 ↗
9. Taylor PR, Bylaska E, Weare JH, Kawai R (1995) C20: fullerene, bowl or ring? New results from coupled-cluster calculations. Chem Phys Lett 235:558–63. https://doi.org/10.1016/0009-2614(95)00161-V10.1016/0009-2614(95)00161-V ↗
10. Baei MT, Koohi M, Shariati M (2018) Structure, stability, and electronic properties of alp nanocages evolved from the world’s smallest caged fullerene C20: a computational study at DFT. J Mol Struct 1159:118–134. https://doi.org/10.1016/J.MOLSTRUC.2018.01.02210.1016/J.MOLSTRUC.2018.01.022 ↗
11. Mohammadi MD, Jethawa U, Chaudhari A (2024) Li-decorated B12C6N6 hybrid nanocage for sensing Cl2, COCl2, H2S and NH3 gas molecules. Colloids Surf A Physicochem Eng Asp 699:134641. https://doi.org/10.1016/J.COLSURFA.2024.13464110.1016/J.COLSURFA.2024.134641 ↗
12. Jethawa U, Chaudhari A (2024) Gas sensing performance of pristine and metal doped B9N9nanoring for CO, NO, SO and CO2 gas molecules. Chin J Phys 91:612–631. https://doi.org/10.1016/J.CJPH.2024.07.04510.1016/J.CJPH.2024.07.045 ↗
13. Jethawa U, Doust Mohammadi M, Chaudhari A (2025) DFT-based comparative study of Li-decorated organic (C24), inorganic (B12N12), and hybrid nanocages for Cl2, COCl2, H2S, and NH3 sensing. Mater Today Chem 45:102613. https://doi.org/10.1016/J.MTCHEM.2025.10261310.1016/J.MTCHEM.2025.102613 ↗
14. Zhu YC, Bando Y, Yin LW, Golberg D (2004) Hollow boron nitride (BN) nanocages and BN-nanocage-encapsulated nanocrystals. Chem Eur J 10:3667–72. https://doi.org/10.1002/CHEM.20040000210.1002/CHEM.200400002 ↗
15. Thomas SA, Cherusseri J (2023) Boron carbon nitride (BCN): an emerging two-dimensional nanomaterial for supercapacitors. J Mater Chem A 11:23148–23187. https://doi.org/10.1039/D3TA05074B10.1039/D3TA05074B ↗
16. Bader RFW (1991) A quantum theory of molecular structure and its applications. Chem Rev 91:893–928. https://doi.org/10.1021/CR00005A013/ASSET/CR00005A013.FP.PNG_V0310.1021/CR00005A013/ASSET/CR00005A013.FP.PNG_V03 ↗
17. Bafekry A, Faraji M, Fadlallah MM, Abdolahzadeh Ziabari A, Bagheri Khatibani A, Feghhi SAH et al (2021) Adsorption of habitat and industry-relevant molecules on the MoSi2N4 monolayer. Appl Surf Sci 564:150326. https://doi.org/10.1016/J.APSUSC.2021.15032610.1016/J.APSUSC.2021.150326 ↗
18. Chen Z, Li Y, He Z, Xu Y, Yu W (2019) Theoretical investigations on charge transport properties of tetrabenzo[a,d,j,m]coronene derivatives using different density functional theory functionals (B3LYP, M06-2X, and wB97XD). J Chem Res 48:293–303. https://doi.org/10.1177/1747519819861626/SUPPL_FILE/SI2018.PDF10.1177/1747519819861626/SUPPL_FILE/SI2018.PDF ↗
19. Minenkov Y, Singstad Å, Occhipinti G, Jensen VR (2012) The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase. Dalt Trans 41:5526–5541. https://doi.org/10.1039/C2DT12232D10.1039/C2DT12232D ↗
20. Allangawi A, Ayub K, Gilani MA, Ebrahim A, Imran M, Mahmood T (2024) Highly active late second-row transition metals loaded B12P12 nanocages as bifunctional single atom catalysts toward hydrogen and oxygen evolution reactions. Int J Hydrogen Energy 61:47–56. https://doi.org/10.1016/J.IJHYDENE.2024.02.29410.1016/J.IJHYDENE.2024.02.294 ↗
21. Sarfaraz S, Yar M, Ayub K (2024) The electronic properties, stability and catalytic activity of metallofullerene (M@C60) for robust hydrogen evolution reaction: DFT insights. Int J Hydrogen Energy 51:206–221. https://doi.org/10.1016/J.IJHYDENE.2023.08.12310.1016/J.IJHYDENE.2023.08.123 ↗
22. Wazzan N, Jha PK (2023) Single atom catalysts supported on cyclo[18]carbon and its allotropes (B9N9 and Al9N9) for the hydrogen evolution and oxygen evolution reactions. Surfaces and Interfaces 42:103319. https://doi.org/10.1016/J.SURFIN.2023.10331910.1016/J.SURFIN.2023.103319 ↗
23. Popa I, Fernańdez JM, Garcia-Manyes S (2011) Direct quantification of the attempt frequency determining the mechanical unfolding of ubiquitin protein. J Biol Chem 286:31072–31079. https://doi.org/10.1074/JBC.M111.26409310.1074/JBC.M111.264093 ↗
24. Xu H, Tu X, Wang X, Liu X, Fan G (2021) Theoretical study of the adsorption and sensing properties of pure and metal doped C24N24 fullerene for its potential application as high-performance gas sensor. Mater Sci Semicond Process 134:106035. https://doi.org/10.1016/J.MSSP.2021.10603510.1016/J.MSSP.2021.106035 ↗
25. Solimannejad M, Anjiraki AK, Kamalinahad S (2017) Sensing performance of Cu-decorated Si12C12 nanocage towards toxic cyanogen gas: a DFT study. Mater Res Express 4:045011. https://doi.org/10.1088/2053-1591/AA6A5A10.1088/2053-1591/AA6A5A ↗
26. Nayini MMR, Sayadian H, Razavipour N, Rezazade M (2020) Chemical-sensing of Amphetamine drug by inorganic AlN nano-cage: a DFT/TDDFT study. Inorg Chem Commun 121:108237. https://doi.org/10.1016/J.INOCHE.2020.10823710.1016/J.INOCHE.2020.108237 ↗
27. Rad AS, Ayub K (2016) Ni adsorption on Al12P12 nano-cage: a DFT study. J Alloys Compd 678:317–324. https://doi.org/10.1016/J.JALLCOM.2016.03.17510.1016/J.JALLCOM.2016.03.175 ↗
28. Rad AS, Ayub K (2016) Detailed surface study of adsorbed nickel on Al12N12 nano-cage. Thin Solid Films 612:179–185. https://doi.org/10.1016/J.TSF.2016.05.05510.1016/J.TSF.2016.05.055 ↗
29. Muktadir MG, Alam A, Piya AA, Shamim SUD (2022) Exploring the adsorption ability with sensitivity and reactivity of C12–B6N6, C12–Al6N6, and B6N –Al6N6 heteronanocages towards the cisplatin drug: a DFT, AIM, and COSMO analysis. RSC Adv 12:29569–29584. https://doi.org/10.1039/D2RA04011E10.1039/D2RA04011E ↗
30. O’Boyle NM, Tenderholt AL, Langner KM (2008) Cclib: a library for package-independent computational chemistry algorithms. J Comput Chem 29:839–845. https://doi.org/10.1002/JCC.2082310.1002/JCC.20823 ↗
31. Johnson ER, Keinan S, Mori-Sánchez P, Contreras-García J, Cohen AJ, Yang W (2010) Revealing noncovalent interactions. J Am Chem Soc 132:6498–506. https://doi.org/10.1021/JA100936W/SUPPL_FILE/JA100936W_SI_002.PDF10.1021/JA100936W/SUPPL_FILE/JA100936W_SI_002.PDF ↗
32. Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33:580–92. https://doi.org/10.1002/JCC.2288510.1002/JCC.22885 ↗
33. Lu T (2024) A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn. J Chem Phys 161. https://doi.org/10.1063/5.0216272/330970910.1063/5.0216272/3309709 ↗
34. Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph 14:33–38. https://doi.org/10.1016/0263-7855(96)00018-510.1016/0263-7855(96)00018-5 ↗
35. Gomri S, Seguin JL, Aguir K (2005) Modeling on oxygen chemisorption-induced noise in metallic oxide gas sensors. Sens Actuators B Chem 107:722–729. https://doi.org/10.1016/J.SNB.2004.12.00310.1016/J.SNB.2004.12.003 ↗
36. Shokuhi Rad A, Bagheri Novir S, Mohseni S, Ramezani Cherati N, Mirabi A (2017) A DFT study of O2 and Cl2 adsorption onto Al12N12 fullerene-like nanocluster. Heteroat Chem 28:e21396. https://doi.org/10.1002/HC.2139610.1002/HC.21396 ↗
37. Azimi F, Tazikeh-Lemeski E (2018) Effects of Cl2 adsorption over the optical and electronic properties of Al12N12 and Al12CN11 fullerenes: density functional theory study. Phys E Low-Dimens Syst Nanostruct 103:35–45. https://doi.org/10.1016/J.PHYSE.2018.05.01910.1016/J.PHYSE.2018.05.019 ↗
38. Bahrami A, Qarai MB, Hadipour NL (2017) The electronic and structural responses of B12N12 nanocage toward the adsorption of some nonpolar X2 molecules: X = (Li, Be, B, N, O, F, Cl, Br, I): a DFT approach. Comput Theor Chem 1108:63–69. https://doi.org/10.1016/J.COMPTC.2017.03.01810.1016/J.COMPTC.2017.03.018 ↗
39. Beheshtian J, Peyghan AA, Bagheri Z (2012) Adsorption and dissociation of Cl2 molecule on ZnO nanocluster. Appl Surf Sci 258:8171–8176. https://doi.org/10.1016/J.APSUSC.2012.05.01610.1016/J.APSUSC.2012.05.016 ↗
40. Zhang A, Dong A, Gui Y (2022) Gas-sensing properties of B/N-modified SnS2 monolayer to greenhouse gases (NH3, Cl2, and C2H2). Materials 15(15):5152–5152. https://doi.org/10.3390/MA1515515210.3390/MA15155152 ↗
41. Cheng WY, Chang CR, Fuh HR (2022) First principles study of NH3, H2S, Cl2, and C2H2 gases adsorption on defective GaSe monolayer. Appl Surf Sci 606:154722. https://doi.org/10.1016/J.APSUSC.2022.15472210.1016/J.APSUSC.2022.154722 ↗
42. Hou T, Zhou Q, Zeng W (2022) Cr3-doped GaSe monolayer as an innovative sensor and scavenger for Cl2, NO, and SO2: a DFT study. J Mater Res Technol 19:4463–4472. https://doi.org/10.1016/J.JMRT.2022.07.00610.1016/J.JMRT.2022.07.006 ↗
43. Cheng S, Chen J, Zeng W, Zhou Q (2023) The adsorption and sensing mechanism of toxic gases HCN, NO2, NH3 and Cl2 on Mo, Ag-modified WSe2 monolayer: insights from the first-principles computations. Mater Today Commun 35:105906. https://doi.org/10.1016/J.MTCOMM.2023.10590610.1016/J.MTCOMM.2023.105906 ↗
44. Chen H, Pang J, Zhang J, Wei G, Wei S, Yan J et al (2022) Exploring monolayer Janus MoSSe as potential gas sensor for Cl2, H2S and SO2. Comput Theor Chem 1211:113665. https://doi.org/10.1016/J.COMPTC.2022.11366510.1016/J.COMPTC.2022.113665 ↗
45. Gui Y, Hu X, Zhu S, Chen X (2022) A DFT study of transition metal (Ag, Au, Co) modified SnS2 monolayer for the detection and adsorption of the representative gases (NH3, Cl2, and C2H2) in greenhouses. Mater Today Commun 33:104618. https://doi.org/10.1016/J.MTCOMM.2022.10461810.1016/J.MTCOMM.2022.104618 ↗
46. Li Z, Jia L, Chen J, Cui X, Zhou Q (2022) Adsorption and sensing performances of pristine and Au-decorated gallium nitride monolayer to noxious gas molecules: a DFT investigation. Front Chem 10:898154. https://doi.org/10.3389/FCHEM.2022.898154/BIBTEX10.3389/FCHEM.2022.898154/BIBTEX ↗
47. Su S, Chen L, Yang M, Zhang M, Wang J, Shi J et al (2023) Study on the sensing characteristics of two-dimensional material WTe2 to toxic gases HF and Cl2. Int J Quantum Chem 123:e27227. https://doi.org/10.1002/QUA.2722710.1002/QUA.27227 ↗
48. Yan S, Zhang Y (2023) Density functional theory study on gas-sensing property of (SnO2)n (n = 1–3) modified MoTe2 towards chlorine, ammonia, and sulphur dioxide upon diesel-driven vehicle. Results Phys 52:106934. https://doi.org/10.1016/J.RINP.2023.10693410.1016/J.RINP.2023.106934 ↗
49. Alamri S, Rajhi AA, Heravi M (2022) Theoretical investigation of Br2 and Cl2 detection by the pristine and Co-doped graphyne. Struct Chem 33:539–46. https://doi.org/10.1007/S11224-021-01867-Y/METRICS10.1007/S11224-021-01867-Y/METRICS ↗