DataVXJournal of Nanoparticle ResearchPaper
journal article·2025-02

Research on Al12C12 as a gas sensor for detecting of CH4, CO, H2, NO and NH3 based on density functional theory

Bin Huang, Liukun Li, Yanqiu Ma, Wenli Xie, Kangning Li

Journal of Nanoparticle Research· Volume 27· Issue 2
Publisher page
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 · Fullerene Chemistry and Applications

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (59)

Show source-provided references
1. Wang G, Feng W (2023) On-chip Mach-Zehnder interferometer sensor with a double-slot hybrid plasmonic waveguide for high-sensitivity hydrogen detection. Opt Express 31:39500–39513. https://doi.org/10.1364/OE.50485910.1364/OE.504859 ↗
2. Lv Y, Wei J, Huang Z, Zhang Z, Ding S, Zhang C, Wang W (2024) Superelastic bamboo fiber-based spongy aerogel for flexible piezoresistive sensors with wide response range and high sensitivity. Chem Eng J 488:151053. https://doi.org/10.1016/j.cej.2024.15105310.1016/j.cej.2024.151053 ↗
3. Fang H, Ma S, Wang J, Zhao L, Nie F, Ma X, Lü W (2024) Multimodal in-sensor computing implemented by easily-fabricated oxide-heterojunction optoelectronic synapses. Adv Funct Mater 34:2409045. https://doi.org/10.1002/adfm.202409045:10.1002/adfm.202409045: ↗
4. Ma Z, Fu M, Gao C, Fan S, Chi H, Li W, Hou D, Cao Y (2024) Trenched microwave resonator integrated with porous PDMS for detection and classification of VOCs with enhanced performance. J Hazard Mater 472:134553. https://doi.org/10.1016/j.jhazmat.2024.13455310.1016/j.jhazmat.2024.134553 ↗
5. Rai P, Kim Y-S, Song H-M, Song M-K, Yu Y-T (2012) The role of gold catalyst on the sensing behavior of ZnO nanorods for CO and NO2 gases. Sensor Actuat B-Chem 165:133–142. https://doi.org/10.1016/j.snb.2012.02.03010.1016/j.snb.2012.02.030 ↗
6. Guo R, He Q, Zhang Z, Xu Y, Zhang S, Lang Q (2011) High-Q silicon microring resonator with ultrathin sub-wavelength thicknesses for sensitive gas sensing. Appl Phys Rev 11:021417. https://doi.org/10.1063/5.018934310.1063/5.0189343 ↗
7. Roco MC (2011) The long view of nanotechnology development: the National Nanotechnology Initiative at 10 years. J Nanopart Res 13:427–445. https://doi.org/10.1007/s11051-010-0192-z10.1007/s11051-010-0192-z ↗
8. Bhushan B (2016) Global perspectives of nanoscience and engineering education. Springer International Publishing, Cham
9. Silva GA (2004) Introduction to nanotechnology and its applications to medicine. Surg Neurol 61:216–220. https://doi.org/10.1016/j.surneu.2003.09.03610.1016/j.surneu.2003.09.036 ↗
10. Mazzola L (2003) Commercializing nanotechnology. Nat Biotechnol 21:1137–1143. https://doi.org/10.1038/nbt1003-113710.1038/nbt1003-1137 ↗
11. Shi J, Zhu Y, Zhang X, Baeyens WRG, García-Campaña AM (2004) Recent developments in nanomaterial optical sensors. TrAC-Trend Anal Chem 23:351–360. https://doi.org/10.1016/S0165-9936(04)00519-910.1016/S0165-9936(04)00519-9 ↗
12. Wang J, Chen Y, Blau WJ (2009) Carbon nanotubes and nanotube composites for nonlinear optical devices. J Mater Chem 19:7425–7443. https://doi.org/10.1039/B906294G10.1039/B906294G ↗
13. Zhou ZY, Tian N, Li JT, Broadwell I, Sun SG (2011) Nanomaterials of high surface energy with exceptional properties in catalysis and energy storage. Chem Soc Rev 40:4167–4185. https://doi.org/10.1039/C0CS00176G10.1039/C0CS00176G ↗
14. Zhu C, Yang G, Li H, Du D, Lin Y (2015) Electrochemical sensors and biosensors based on nanomaterials and nanostructures. Anal Chem 87:230–249. https://doi.org/10.1021/ac503986310.1021/ac5039863 ↗
15. Yang K, Zhu L, Xing B (2006) Adsorption of polycyclic aromatic hydrocarbons by carbon nanomaterials. Environ Sci Technol 40:1855–1861. https://doi.org/10.1021/es052208w10.1021/es052208w ↗
16. Emerich DF, Thanos CG (2003) Nanotechnology and medicine. Expert Opin Biol Ther 3:655–663. https://doi.org/10.1517/14712598.3.4.65510.1517/14712598.3.4.655 ↗
17. Kamyshny A, Magdassi S (2014) Conductive nanomaterials for printed electronics. Small 10:3515–3535. https://doi.org/10.1002/smll.20130300010.1002/smll.201303000 ↗
18. Kroto HW, Heath JR, O’Brien SC, Curl RF, Smalley RE (1985) C60: Buckminsterfullerene. Nature 318:162–163. https://doi.org/10.1038/318162a010.1038/318162a0 ↗
19. Hirsch A (1999) Principles of Fullerene Reactivity. Springer Berlin Heidelberg, Heidelberg10.1007/3-540-68117-5_1 ↗
20. Liu J, Rinzler AG, Dai H et al (1998) Fullerene pipes. Science 280:1253–1256. https://doi.org/10.1126/science.280.5367.125310.1126/science.280.5367.1253 ↗
21. He DS, He D, Wang J et al (2016) Ultrathin icosahedral Pt-enriched nanocage with excellent oxygen reduction reaction activity. J Am Chem Soc 138:1494–1497. https://doi.org/10.1021/jacs.5b1253010.1021/jacs.5b12530 ↗
22. Skrabalak SE, Chen J, Au L, Lu X, Li X, Xia Y (2007) Gold nanocages for biomedical applications. Adv Mater 19:3177–3184. https://doi.org/10.1002/adma.20070197210.1002/adma.200701972 ↗
23. Strout DL (2000) Structure and stability of boron nitrides: isomers of B12N12. J Phys Chem A 104:3364–3366. https://doi.org/10.1021/jp994129a10.1021/jp994129a ↗
24. Jensen F, Toftlund H (1993) Structure and stability of C24 and B12N12 isomers. Chem Phys Lett 201:89–96. https://doi.org/10.1016/0009-2614(93)85039-Q10.1016/0009-2614(93)85039-Q ↗
25. Oku T, Nishiwaki A, Narita I (2004) Formation and atomic structure of B12N12 nanocage clusters studied by mass spectrometry and cluster calculation. Sci Technol Adva Mat 5:635–638. https://doi.org/10.1016/j.stam.2004.03.01710.1016/j.stam.2004.03.017 ↗
26. Beheshtian J, Kamfiroozi M, Bagheri Z, Ahmadi A (2012) Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster. Comp Mater Sci 54:115–118. https://doi.org/10.1016/j.commatsci.2011.09.03910.1016/j.commatsci.2011.09.039 ↗
27. Rad AS, Ayub K (2016) Ni adsorption on Al12P12 nano-cage: A DFT study. J Alloy Compd 678:317–324. https://doi.org/10.1016/j.jallcom.2016.03.17510.1016/j.jallcom.2016.03.175 ↗
28. Soltani A, Raz SG, Taghartapeh MR, Moradi AV, Mehrabian RZ (2013) Ab initio study of the NO2 and SO2 adsorption on Al12N12 nano-cage sensitized with gallium and magnesium. Comp Mater Sci 79:795–803. https://doi.org/10.1016/j.commatsci.2013.07.01110.1016/j.commatsci.2013.07.011 ↗
29. Niu M, Yu G, Yang G, Chen W, Zhao X, Huang X (2014) Doping the alkali Atom: an effective strategy to improve the electronic and nonlinear optical properties of the inorganic Al12N12 nanocage. Inorg Chem 53:349–358. https://doi.org/10.1021/ic402291710.1021/ic4022917 ↗
30. Hussain S, Chatha SAS, Hussain AI et al (2020) Zinc-doped boron phosphide nanocluster as efficient sensor for SO2. J Chem-ny 2020:2629596. https://doi.org/10.1155/2020/262959610.1155/2020/2629596 ↗
31. Ullah F, Irshad S, Khan S et al (2021) Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study. J Phys Chem Solids 151:109914. https://doi.org/10.1016/j.jpcs.2020.10991410.1016/j.jpcs.2020.109914 ↗
32. GhorbanzadehAhangari M, HamedMashhadzadeh A (2020) Density functional theory based molecular dynamics study on hydrogen storage capacity of C24, B12N12, Al12N12, Be12O12, Mg12O12, and Zn12O12 nanocages. Int J Hydrogen Energy 45:6745–6756. https://doi.org/10.1016/j.ijhydene.2019.12.10610.1016/j.ijhydene.2019.12.106 ↗
33. Hussain S, Chatha SAS, Hussain AI et al (2021) A theoretical framework of Zinc-decorated inorganic Mg12O12 nanoclusters for efficient COCl2 adsorption: a step forward toward the development of COCl2 sensing naterials. ACS Omega 6:19435–19444. https://doi.org/10.1021/acsomega.1c0147310.1021/acsomega.1c01473 ↗
34. Hussain S, Chatha SAS, Hussain AI et al (2021) In silico designing of Mg12O12 nanoclusters with a late transition metal for NO2 adsorption: an efficient approach toward the development of NO2 sensing materials. ACS Omega 6:14191–14199. https://doi.org/10.1021/acsomega.1c0085010.1021/acsomega.1c00850 ↗
35. Mehboob MY, Hussain F, Hussain R et al (2021) Designing of inorganic Al12N12 nanocluster with Fe Co, Ni, Cu and Zn metals for efficient hydrogen storage materials. J Comput Biophys Che 20:359–375. https://doi.org/10.1142/S273741652150018610.1142/S2737416521500186 ↗
36. Beheshtian J, Bagheri Z, Kamfiroozi M, Ahmadi A (2011) Toxic CO detection by B12N12 nanocluster. Microelectron J 42:1400–1403. https://doi.org/10.1016/j.mejo.2011.10.01010.1016/j.mejo.2011.10.010 ↗
37. Kartika R, Alsultany FH, TurkiJalil A, Mahmoud MZ, Fenjan MN, Rajabzadeh H (2022) Ca12O12 nanocluster as highly sensitive material for the detection of hazardous mustard gas: Density-functional theory. Inorg Chem Commun 137:109174. https://doi.org/10.1016/j.inoche.2021.10917410.1016/j.inoche.2021.109174 ↗
38. Louis H, Amodu IO, Unimuke TO, Gber TE, Isang BB, Adeyinka AS (2022) Modeling of Ca12O12, Mg12O12, and Al12N12 nanostructured materials as sensors for phosgene (Cl2CO). Mater Today Commun 32:103946. https://doi.org/10.1016/j.mtcomm.2022.10394610.1016/j.mtcomm.2022.103946 ↗
39. Ariaei S, Fallahpour F, Basiri H (2021) A DFT study of H2 molecule adsorption at the fullerene-like boron carbide nanocage. Adv J Sci Eng 2:18–22
40. Li LK, Ma YQ, Li KN, Xie WL, Huang B (2023) Structural and electronic properties of H2, CO, CH4, NO, and NH3 adsorbed onto Al12Si12 nanocages using density functional theory. Front Chem 11:1143951. https://doi.org/10.3389/fchem.2023.114395110.3389/fchem.2023.1143951 ↗
41. Hadipour NL, Ahmadi Peyghan A, Soleymanabadi H (2015) Theoretical study on the Al-doped ZnO nanoclusters for CO chemical sensors. J Phys Chem C 119:6398–6404. https://doi.org/10.1021/jp513019z10.1021/jp513019z ↗
42. Walker AV (2005) Structure and energetics of small gold nanoclusters and their positive ions. J Chem Phys 122:094310. https://doi.org/10.1063/1.185747810.1063/1.1857478 ↗
43. Chen L, Zhou GQ, Xu C, Zhou T, Huo Y (2009) Structural and electronic properties of hydrated MgO nanotube clusters. J Mol Struc-THEOCHEM 900:33–36. https://doi.org/10.1016/j.theochem.2008.12.01910.1016/j.theochem.2008.12.019 ↗
44. Becke AD (1992) Density-functional thermochemistry. II. The effect of the Perdew-Wang generalized-gradient correlation correction. J Chem Phys 97:9173–9177. https://doi.org/10.1063/1.46334310.1063/1.463343 ↗
45. Hussain S, Hussain R, Mehboob MY et al (2020) Adsorption of phosgene gas on pristine and copper-decorated B12N12 nanocages: a comparative DFT Study. ACS Omega 5:7641–7650. https://doi.org/10.1021/acsomega.0c0050710.1021/acsomega.0c00507 ↗
46. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone VP, Mennucci B, Petersson GA, Nakatsuji H (2009) gaussian 09, Gaussian. Inc., Wallingford CT. 121:150-66
47. 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 ↗
48. Ye Y, Ahn CC, Witham C et al (1999) Hydrogen adsorption and cohesive energy of single-walled carbon nanotubes. Appl Physics Letters 74:2307–2309. https://doi.org/10.1063/1.12383310.1063/1.123833 ↗
49. Carvalho FS, Braga JP (2018) DFT study of small gold clusters, Aun(2≤ n ≤ 6): Stability and charge distribution using M08-SO Functional. Braz J Phys 48:390–397. https://doi.org/10.1007/s13538-018-0577-510.1007/s13538-018-0577-5 ↗
50. Ding X, Li Z, Yang J, Hou JG, Zhu Q (2004) Adsorption energies of molecular oxygen on Au clusters. J Chem Phys 120:9594–9600. https://doi.org/10.1063/1.166532310.1063/1.1665323 ↗
51. Aghaei SM, Monshi MM, Calizo I (2016) A theoretical study of gas adsorption on silicene nanoribbons and its application in a highly sensitive molecule sensor. RSC Adv 6:94417–94428. https://doi.org/10.1039/C6RA21293J10.1039/C6RA21293J ↗
52. Zhao S, Xue J, Kang W (2014) Gas adsorption on MoS2 monolayer from first-principles calculations. Chem Phys Lett 595–596:35–42. https://doi.org/10.1016/j.cplett.2014.01.04310.1016/j.cplett.2014.01.043 ↗
53. Buelna-García CE, Castillo-Quevedo C, Quiroz-Castillo JM et al (2022) Relative populations and IR spectra of Cu38 cluster at finite temperature based on DFT and statistical thermodynamics calculations. Front Chem 10(841964):10. https://doi.org/10.3389/fchem.2022.84196410.3389/fchem.2022.841964 ↗
54. Pokropivny VV, Skorokhod VV, Oleinik GS et al (2000) Boron nitride analogs of fullerenes (the fulborenes), nanotubes, and fullerites (the fulborenites). J Solid State Chem 154:214–222. https://doi.org/10.1006/jssc.2000.883810.1006/jssc.2000.8838 ↗
55. Pokropivny VV, Ovsyannikova LI (2007) Electronic structure and the infrared absorption and Raman spectra of the semiconductor clusters C24, B12N12, Si12C12, Zn12O12, and Ga12N12. Phys Solid State 49:562–570. https://doi.org/10.1134/S106378340703032810.1134/S1063783407030328 ↗
56. Dai H (2002) Carbon nanotubes: opportunities and challenges. Surf Sci 500:218–241. https://doi.org/10.1016/S0039-6028(01)01558-810.1016/S0039-6028(01)01558-8 ↗
57. Tomić S, Montanari B, Harrison NM (2008) The group III–V’s semiconductor energy gaps predicted using the B3LYP hybrid functional. Physica E 40:2125–2127. https://doi.org/10.1016/j.physe.2007.10.02210.1016/j.physe.2007.10.022 ↗
58. Nagarajan V, Chandiramouli R (2017) Sensing properties of monolayer borophane nanosheet towards alcohol vapors: A first-principles study. J Mol Graph Model 73:208–216. https://doi.org/10.1016/j.jmgm.2017.02.00310.1016/j.jmgm.2017.02.003 ↗
59. Beheshtian J, Peyghan AA, Noei M (2013) Sensing behavior of Al and Si doped BC3 graphenes to formaldehyde. Sensor Actuat B-Chem 181:829–834. https://doi.org/10.1016/j.snb.2013.02.08610.1016/j.snb.2013.02.086 ↗