SELECTIVE N2O GAS SENSING PERFORMANCE OF Y-MODIFIED B12N12 NANOCAGE: A DFT APPROACH

Authors

  • Wellington da Conceição Lobato do Nascimento Federal University of Maranhão - UFMA
  • Natanael de Sousa Sousa Federal University of Maranhão - UFMA
  • Francivaldo Santos da Silva Federal University of Maranhão - UFMA
  • Felipe Anderson Silva de Aquino Federal Institute of Maranhão - IFMA
  • Adeilton Pereira Maciel Federal University of Rio Grande do Norte - UFRN

DOI:

https://doi.org/10.66104/zrwxm372

Keywords:

B12N12 nanocage, Adsorption, N2O, sensor

Abstract

The emission of nitrous oxide (N2O) represents a serious environmental challenge due to its contribution to ozone layer depletion. In this work, density functional theory calculations with dispersion correction (DFT-D3), employing the B3LYP functional and the LanL2DZ basis set, were carried out to investigate the adsorption of N2O on pristine and yttrium-modified B12N12 nanocages. Geometric, electronic, and energetic parameters were analyzed, as well as the electronic sensitivity of the systems toward gas adsorption. The Y@b66 nanocage exhibited the largest variation in the energy gap (ΔEgap = 38.7%), indicating high sensitivity to N2O. Energetic results reveal that N2O is physically adsorbed on pristine B12N12 (Eads = −0.16 eV), whereas it interacts moderately with the Y@b66 nanocage (Eads = −1.07 eV), showing an appropriate recovery time (τ = 120.54 s). In addition, the Y@b66 system demonstrated good selectivity toward N2O in the presence of interfering gases (H2, CH4, and CO). These findings indicate that the Y@b66 nanocage is a promising material for application as a selective N2O gas sensor.

Downloads

Download data is not yet available.

Author Biographies

  • Wellington da Conceição Lobato do Nascimento, Federal University of Maranhão - UFMA

    Bachelor’s degree in Industrial Chemistry from UFMA (2013), postgraduate degree in Teaching Methodology in Mathematics and Chemistry from the Faculty of Sciences, Letters and Theology – FACITEL (2015). Master’s degree in Chemistry from UFMA (2022) and currently a PhD candidate in Chemistry in the UFMA–IFMA Joint Doctoral Program (2023).

    Has experience in the field of Chemistry, with emphasis on Physical Chemistry and Technologies. Main research interests include catalysis, computational chemistry (DFT, PM6, QM/MM MD), and sensors.

  • Natanael de Sousa Sousa, Federal University of Maranhão - UFMA

    PhD in Chemistry (2025) from the Federal University of Maranhão (UFMA), with expertise in Theoretical Chemistry and Computational Quantum Chemistry. Holds a teaching degree in Chemistry (2011) from the State University of Maranhão (UEMA), a specialization in Higher Education Teaching (2013) from Faculdade Santa Fé, and a degree in Systems Analysis and Development (2022) from Estácio College.

    Currently serves as a Forensic Expert in Criminal Sciences at the Criminalistics Institute of São Luís, Maranhão (ICRIM), where he is Head of the Digital Forensics Department. He is also a lecturer at the State Department of Education (SEDUC-MA) and at the Integrated Public Security Academy (AISP/SSP-MA).

    Has experience in Computational Chemistry, Electrochemistry, and Chemistry Education, with research focused on oxygen reduction reactions, electrochemical sensors based on nanomaterials, adsorption of gases and biomolecules via DFT, and educational technologies applied to Chemistry teaching. He also works in the fields of Digital Forensics and forensic voice analysis, with emphasis on digital evidence examination and forensic voice comparison.

  • Francivaldo Santos da Silva, Federal University of Maranhão - UFMA

    Graduated in Industrial Chemistry from UFMA (2004). Holds a Master’s degree in Chemistry from the Federal University of Maranhão (2018), where conducted a theoretical study on the interaction of hydrazine with tetraazamacrocycle complexes. Has experience in the field of Chemistry, with emphasis on computational chemistry. Currently pursuing a PhD in computational quantum chemistry, focusing on expanding the study of interactions between modified nanocages and organic molecules.

  • Felipe Anderson Silva de Aquino, Federal Institute of Maranhão - IFMA

    Holds a degree in Civil Engineering, a degree in Science and Technology, and a degree in Industrial Chemistry from UFMA. Has a specialization in Environmental Risk Analysis from PROMINP/UFMA and a Master’s degree in Materials Engineering from IFMA.

    Works professionally as a lecturer in Civil Engineering (Structures, Construction Materials, Design, and Installations), Chemistry (General, Inorganic, Organic, Biochemistry, Materials Science, and Metallurgy), Chemical Processes, Occupational Safety (Hygiene and Safety, Risk Analysis), and Environmental Studies (Environmental Impact Assessment). Conducts research in the areas of organic compound synthesis, construction materials, concrete and metallic structures, structural reinforcement with CFRP, structural pathologies, metal manufacturing processes, thermomechanical analysis and torsion in metals, adsorption processes of petroleum derivatives using clays, environmental risk analysis, environmental impact assessment, solid waste, and material reuse.

  • Adeilton Pereira Maciel, Federal University of Rio Grande do Norte - UFRN

    Industrial Chemist and Master’s degree holder in Chemistry from UFPB, PhD in Chemistry from UFSCar. Full Professor at the Federal University of Rio Grande do Norte. Has experience in the field of Chemistry, with emphasis on Organic Physical Chemistry and Technology. Main areas of work include catalysis, biotechnology, product and process development, and teacher education and training.

References

[1] Yoosefian M (2017) Powerful greenhouse gas nitrous oxide adsorption onto intrinsic and Pd doped Single walled carbon nanotube, Appl. Surf. Sci. 392:225–230. DOI: https://doi.org/10.1016/j.apsusc.2016.09.051

[2] Rad AS (2015) First principles study of Al-doped graphene as nanostructureadsorbent for NO2 and N2O: DFT calculations, Appl. Surf. Sci. 357:1217–1224.

[3] Ding S, Gu W (2022) Evaluate the potential utilization of B24N24 fullerene in the recognition of COS, H2S, SO2, and CS2 gases (environmental pollution), J. Mol. Liq. 345:117041. DOI: https://doi.org/10.1016/j.molliq.2021.117041

[4] Silva ALP, Sousa NS, Varela JJG (2023) Theoretical studies with B12N12 as a toxic gas sensor: a review, J. Nanopart. Research 25:22. DOI: https://doi.org/10.1007/s11051-023-05667-9

[5] Qadir KW, Mohammadi MD, Ridha NJ, Abdullah HY (2024) Determining the binding mechanism of B12N12(Zn) with CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 gases, Microp. Mesop. Mater. 379:113289. DOI: https://doi.org/10.1016/j.micromeso.2024.113289

[6] Sousa NS, Nascimento WCL, Silva ALP, Varela JJG (2024) DFT study of TM (Sc-Zn) modified B12N12 nanocage as sensor for N2O gas selective detection. Sens Actuat A 378:115841. DOI: https://doi.org/10.1016/j.sna.2024.115841

[7] Nascimento WCL, Sousa NS, Silva ALP, Maciel AP (2026) Yttrium-Modified B12N12 Nanocages for High-Performance H2 Sensing: Insights from DFT Calculations on Sensitivity, Selectivity, and Recovery, ACS Omega 11:6421-6433. DOI: https://doi.org/10.1021/acsomega.5c11273

[8] Esrafili MD, Sadeghi SY (2022) decorated all-boron B38 nanocluster for reversible molecular hydrogen storage: A first-principles investigation, Int. J. Hydrog. Energy 47:11611–11621. DOI: https://doi.org/10.1016/j.ijhydene.2022.01.160

[9] Agwamba EC, Mathias GE, Louis H, Ikenyirimba O, Unimuke TO, Ahuekwe et al. Single (2023) metal-doped silicon (Si59X; X = Nb, Mo, Y, Zr) nanostructured as nanosensors for N-Nitrosodimethylamine (NDMA) pollutant: Intuition from computational study, Mater. Today Commun. 35:106173. DOI: https://doi.org/10.1016/j.mtcomm.2023.106173

[10] Neese F (2022) Software update: The ORCA program system–Version 5.0. WIREs, Comput. Mol. Sci. 12:e1606. DOI: https://doi.org/10.1002/wcms.1606

[11] Grimme S (2011) Density functional theory with London dispersion corrections. WIREs, Comput. Mol. Sci. 1:211–228. DOI: https://doi.org/10.1002/wcms.30

[12] Silva ALP, Varela JJG (2023) Density Functional Theory Study of Cu-Modified B12N12 Nanocage as a Chemical Sensor for Carbon Monoxide Gas, Inorg Chem. 62:1926–1934. DOI: https://doi.org/10.1021/acs.inorgchem.2c01621

[13] Silva ALP, Varela JJG (2024) MB11N12 (M = Fe–Zn) Nanocages for Cyanogen Chloride Detection: A DFT Study. J. Inorg. Organom. Polym. Mat. 34:302–312. DOI: https://doi.org/10.1007/s10904-023-02824-4

[14] Koettgen J, Zacherle T, Grieshammer S, Martin M (2017) Ab initio calculation of the attempt frequency of oxygen diffusion in pure and samarium doped ceria. Phys. Chem. Chem. Phys. 19:9957-9973. DOI: https://doi.org/10.1039/C6CP04802A

[15] Cui H, Jia P, Peng X, Li P (2020) Adsorption and sensing of CO and C2H2 by S-defected SnS2 monolayer for DGA in transformer oil: A DFT study. Mater. Chem. Phys. 249:123006. DOI: https://doi.org/10.1016/j.matchemphys.2020.123006

[16] Rad AS, and Ayub K (2017) O3 and SO2 sensing concept on extended surface of B12N12 nanocages modified by Nickel decoration: A comprehensive DFT study Solid State Sci. 69:22–30. DOI: https://doi.org/10.1016/j.solidstatesciences.2017.05.007

[17] Ma S, Li D, Rao X, Xia X, Su Y, Lu Y (2020) Pd-doped h-BN monolayer: a promising gas scavenger for SF6 insulation devices. Adsorption 26:619-626. DOI: https://doi.org/10.1007/s10450-020-00226-3

[18] Escobedo-Morales A, Tepech-Carrillo L, Bautista-Hernández A, Camacho-García JH, Cortes-Arriagada D, Chigo-Anota, E. (2019) Effect of Chemical Order in the Structural Stability and Physicochemical Properties of B12N12 Fullerenes. Sci. Rep. 9:16521. DOI: https://doi.org/10.1038/s41598-019-52981-1

[19] Baei MT (2013) Si-Doped B12N12 Nanocage as an Adsorbent for Dissociation of N2O to N2 Molécule. Heteroatom Chem. 24:476-481. DOI: https://doi.org/10.1002/hc.21114

[20] Sousa NS, Silva ALP, Nascimento WCL, Martins J dos Santos, Bezerra CWB (2025). Theoretical Study of Ni-Modified B12N12 Nanocages: Insights into CO Capture Potential. Microporous and Mesoporous Materials, 113823. DOI: https://doi.org/10.1016/j.micromeso.2025.113823

[21] Nascimento WCL, Sousa NS, Martins J dos S, Maciel AP (2024) Estudo a Nível DFT do B12N12 Puro e Modificado com Y para Adsorção do Gás Hidrogênio. Anais do Congresso Brasileiro de Química - CBQ 63º edição.

[22] Hadipour NL, Peyghan AA, Soleymanabadi H (2015) Theoretical Study on the Al-Doped ZnO Nanoclusters for CO Chemical Sensors. J. Phys. Chem. C 119:6398–6404. DOI: https://doi.org/10.1021/jp513019z

[23] Choir AA, Amelia SR, Martoprawiro MA, Kusumawati Y, Ivansyah AL (2024) Insight into the adsorption properties of CO2 and H2 gas on the B12Y12 (Y - N, P, As, Sb) nanocages from host-guest interaction perspective. Int. J. Hydrog. Energy 53:780–791. DOI: https://doi.org/10.1016/j.ijhydene.2023.12.030

[24] Baei MT, Ghasemi AS, Lemeski ET, Soltani A, Gholami N (2016) BN Nanotube Serving as a Gas Chemical Sensor for N2O by Parallel Electric Field. J. Clust. Sci. 27:1081–1096. DOI: https://doi.org/10.1007/s10876-016-0969-z

[25] Hossain MdA, Hossain MdR, Hossain MdK, Khandaker JI, Ahmed F, Ferdous T, Hossain Md A (2020) An ab initio study of the boron nanocluster for application as atmospheric gas (NO, NO2, N2O, NH3) sensor. Chem. Phys. Lett. 754:137701. DOI: https://doi.org/10.1016/j.cplett.2020.137701

[26] Sajid H, Siddique SA, Ahmed E, Arshad M, Gilani MA, Rauf A, Imran M, Mahmood T (2022) DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, HCN and SO3 gases, Comput. Theor. Chem. 1211:113694. DOI: https://doi.org/10.1016/j.comptc.2022.113694

[27] Rad AS (2015) First principles study of Al-doped graphene as nanostructure adsorbent for NO2 and N2O: DFT calculations, Appl. Surf. Sci. 357:1217–1224. DOI: https://doi.org/10.1016/j.apsusc.2015.09.168

[28] Beheshtian J, Peyghan AA, Bagheri Z (2012) Adsorption and dissociation of Cl2 molecule on ZnO nanocluster. Appl. Surf. Sci. 258:8171–8176. DOI: https://doi.org/10.1016/j.apsusc.2012.05.016

[29] Hang A, Dong A, Gui Y (2022) Gas-sensing properties of B/N-modified SnS2 monolayer to greenhouse gases (NH3, Cl2, and C2H2). Mat. 15(15):5152–5152. DOI: https://doi.org/10.3390/ma15155152

[30] 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. DOI: https://doi.org/10.1016/j.mtcomm.2023.105906

Downloads

Published

2026-05-10

Issue

Vol. 13 No. 09 (2026): REMUNOM - ISSN 2178-6925

Section

Artigos

License

Copyright (c) 2026 Wellington da Conceicao Lobato do Nascimento, Natanael de Sousa Sousa, Francivaldo Santos da Silva, Felipe Anderson Silva de Aquino, Adeilton Pereira Maciel

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Authors who publish in this journal agree to the following terms:

Authors retain copyright and grant the journal the right of first publication, with the work simultaneously licensed under the Creative Commons Attribution License, which permits the sharing of the work with proper acknowledgment of authorship and initial publication in this journal;

Authors are authorized to enter into separate, additional agreements for the non-exclusive distribution of the version of the work published in this journal (e.g., posting in an institutional repository or publishing it as a book chapter), provided that authorship and initial publication in this journal are properly acknowledged, and that the work is adapted to the template of the respective repository;

Authors are permitted and encouraged to post and distribute their work online (e.g., in institutional repositories or on their personal websites) at any point before or during the editorial process, as this may lead to productive exchanges and increase the impact and citation of the published work (see The Effect of Open Access);

Authors are responsible for correctly providing their personal information, including name, keywords, abstracts, and other relevant data, thereby defining how they wish to be cited. The journal’s editorial board is not responsible for any errors or inconsistencies in these records.

PRIVACY POLICY

The names and email addresses provided to this journal will be used exclusively for the purposes of this publication and will not be made available for any other purpose or to third parties.

Note: All content of the work is the sole responsibility of the author and the advisor.

How to Cite

SELECTIVE N2O GAS SENSING PERFORMANCE OF Y-MODIFIED B12N12 NANOCAGE: A DFT APPROACH. (2026). REMUNOM, 13(09), 1-17. https://doi.org/10.66104/zrwxm372