{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,19]],"date-time":"2026-08-19T17:59:04Z","timestamp":1787162344960,"version":"build-2736575974"},"reference-count":77,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2025,12,24]],"date-time":"2025-12-24T00:00:00Z","timestamp":1766534400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2025,12,30]],"date-time":"2025-12-30T00:00:00Z","timestamp":1767052800000},"content-version":"vor","delay-in-days":6,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Nitrogenous gas pollutants, such as NH\n                    <jats:sub>3<\/jats:sub>\n                    , NO, and NO\n                    <jats:sub>2<\/jats:sub>\n                    , contribute significantly to environmental degradation, driving water pollution, biodiversity loss, and impaired air quality while posing critical risks to human health. Despite advancements in gas sensing technologies, materials with enhanced sensitivity and selectivity remain crucial for reliable pollutant detection. In this work, we investigate the gas sensing properties of rhodium-encapsulated indium-doped carbon-based fullerene (In-Rh@C\n                    <jats:sub>60<\/jats:sub>\n                    ) via DFT\/PW6B95-D3\/GenECP and \u03c9B97X-D\/LANL2DZ computational methods. The energy gap values were found to range from 0.705 to 1.537\u00a0eV and 3.980 to 5.166\u00a0eV for the respective methods. Upon adsorption of NH\n                    <jats:sub>3<\/jats:sub>\n                    , NO, and NO\n                    <jats:sub>2<\/jats:sub>\n                    , the energy gap decreases, indicating enhanced sensitivity. The observed chemisorption phenomena exhibit adsorption energies between -13.49 and -8.397\u00a0eV. Notably, adsorption of NO at the O-site and N-site leads to the most pronounced energy gap reductions (-0.515\u00a0eV and -0.389\u00a0eV). The green regions observed in the 3D non-covalent interaction plots signify strong van der Waals interactions, contributing to the stability of the adsorbent-adsorbate systems. This tailored system demonstrates suitability as an adsorbent material for gas pollutants, with adsorption site specificity taken into account. The findings suggest that the modified In-Rh@C\n                    <jats:sub>60<\/jats:sub>\n                    system holds potential as an adsorbent material for integration into sensor devices aimed at detecting NH\n                    <jats:sub>3<\/jats:sub>\n                    , NO, and NO\n                    <jats:sub>2<\/jats:sub>\n                    gas pollutants.\n                  <\/jats:p>","DOI":"10.1038\/s41598-025-93796-7","type":"journal-article","created":{"date-parts":[[2025,12,24]],"date-time":"2025-12-24T09:45:18Z","timestamp":1766569518000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Engineering rhodium encapsulated indium doped fullerene for NH3, NO, and NO2 sensing"],"prefix":"10.1038","volume":"15","author":[{"given":"Adebayo P.","family":"Adeleye","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alpha O.","family":"Gulack","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lubem","family":"Aondoakaa","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2025,12,24]]},"reference":[{"key":"93796_CR1","doi-asserted-by":"publisher","first-page":"100249","DOI":"10.1016\/j.coesh.2021.100249","volume":"21","author":"W de Vries","year":"2021","unstructured":"de Vries, W. Impacts of nitrogen emissions on ecosystems and human health: A mini-review. Curr. Opin. Environ. Sci. Health. 21, 100249 (2021).","journal-title":"Curr. Opin. Environ. Sci. Health"},{"issue":"5","key":"93796_CR2","doi-asserted-by":"publisher","first-page":"055017","DOI":"10.1088\/1748-9326\/abd5e0","volume":"16","author":"M Van Damme","year":"2021","unstructured":"Van Damme, M. et al. Global, regional and National trends of atmospheric ammonia derived from a decadal (2008\u20132018) satellite record. Environ. Res. Lett. 16(5), 055017 (2021).","journal-title":"Environ. Res. Lett."},{"key":"93796_CR3","doi-asserted-by":"publisher","first-page":"450","DOI":"10.1016\/j.scitotenv.2014.03.112","volume":"485","author":"H Garc\u00eda-G\u00f3mez","year":"2014","unstructured":"Garc\u00eda-G\u00f3mez, H. et al. Nitrogen deposition in Spain: modeled patterns and threatened habitats within the natura 2000 network. Sci. Total Environ. 485, 450\u2013460 (2014).","journal-title":"Sci. Total Environ."},{"key":"93796_CR4","doi-asserted-by":"crossref","unstructured":"Sutton, M. A., Reis, S. & Baker, S. M. Atmospheric ammonia. Detecting Emission Changes Environ. Impacts, 494, 445\u2013454 (2009).","DOI":"10.1007\/978-1-4020-9121-6"},{"key":"93796_CR5","doi-asserted-by":"publisher","first-page":"104911","DOI":"10.1016\/j.envint.2019.104911","volume":"130","author":"AA Schultz","year":"2019","unstructured":"Schultz, A. A., Peppard, P., Gangnon, R. E. & Malecki, K. M. Residential proximity to concentrated animal feeding operations and allergic and respiratory disease. Environ. Int. 130, 104911 (2019).","journal-title":"Environ. Int."},{"issue":"4","key":"93796_CR6","doi-asserted-by":"publisher","first-page":"249","DOI":"10.1097\/MAJ.0b013e31803b900f","volume":"333","author":"TM Chen","year":"2007","unstructured":"Chen, T. M., Kuschner, W. G., Gokhale, J. & Shofer, S. Outdoor air pollution: nitrogen dioxide, sulfur dioxide, and carbon monoxide health effects. Am. J. Med. Sci. 333(4), 249\u2013256 (2007).","journal-title":"Am. J. Med. Sci."},{"key":"93796_CR7","doi-asserted-by":"publisher","first-page":"505570","DOI":"10.3389\/fpubh.2020.00014","volume":"8","author":"I Manisalidis","year":"2020","unstructured":"Manisalidis, I., Stavropoulou, E., Stavropoulos, A. & Bezirtzoglou, E. Environmental and health impacts of air pollution: a review. Front. Public. Health. 8, 505570 (2020).","journal-title":"Front. Public. Health"},{"issue":"4","key":"93796_CR8","doi-asserted-by":"publisher","first-page":"460","DOI":"10.1097\/EDE.0000000000000847","volume":"29","author":"RW Atkinson","year":"2018","unstructured":"Atkinson, R. W., Butland, B. K., Anderson, H. R. & Maynard, R. L. Long-term concentrations of nitrogen dioxide and mortality: a meta-analysis of cohort studies. Epidemiology 29(4), 460\u2013472 (2018).","journal-title":"Epidemiology"},{"key":"93796_CR9","doi-asserted-by":"publisher","first-page":"80","DOI":"10.1016\/j.envres.2017.03.019","volume":"156","author":"N Roswall","year":"2017","unstructured":"Roswall, N. et al. Long-term residential road traffic noise and NO2 exposure in relation to risk of incident myocardial infarction\u2013A Danish cohort study. Environ. Res. 156, 80\u201386 (2017).","journal-title":"Environ. Res."},{"key":"93796_CR10","doi-asserted-by":"publisher","first-page":"10","DOI":"10.1016\/j.envint.2018.12.060","volume":"124","author":"KD Eum","year":"2019","unstructured":"Eum, K. D. et al. Long-term NO2 exposures and cause-specific mortality in American older adults. Environ. Int. 124, 10\u201315 (2019).","journal-title":"Environ. Int."},{"issue":"1","key":"93796_CR11","doi-asserted-by":"publisher","first-page":"23","DOI":"10.1016\/j.atmosenv.2008.09.016","volume":"43","author":"JS Gaffney","year":"2009","unstructured":"Gaffney, J. S. & Marley, N. A. The impacts of combustion emissions on air quality and climate\u2013From coal to biofuels and beyond. Atmos. Environ. 43(1), 23\u201336 (2009).","journal-title":"Atmos. Environ."},{"key":"93796_CR12","doi-asserted-by":"publisher","first-page":"322","DOI":"10.1016\/j.envpol.2013.11.007","volume":"185","author":"JK Vanos","year":"2014","unstructured":"Vanos, J. K., Hebbern, C. & Cakmak, S. Risk assessment for cardiovascular and respiratory mortality due to air pollution and synoptic meteorology in 10 Canadian cities. Environ. Pollut. 185, 322\u2013332 (2014).","journal-title":"Environ. Pollut."},{"key":"93796_CR13","doi-asserted-by":"publisher","first-page":"855","DOI":"10.1016\/j.scitotenv.2016.07.064","volume":"571","author":"X Chen","year":"2016","unstructured":"Chen, X. et al. Long-term exposure to urban air pollution and lung cancer mortality: A 12-year cohort study in Northern China. Sci. Total Environ. 571, 855\u2013861 (2016).","journal-title":"Sci. Total Environ."},{"key":"93796_CR14","doi-asserted-by":"publisher","first-page":"781","DOI":"10.1016\/j.apsusc.2018.11.039","volume":"469","author":"A Abbasi","year":"2019","unstructured":"Abbasi, A. & Sardroodi, J. J. Adsorption of O3, SO2 and SO3 gas molecules on MoS2 monolayers: a computational investigation. Appl. Surf. Sci. 469, 781\u2013791 (2019).","journal-title":"Appl. Surf. Sci."},{"issue":"6","key":"93796_CR15","doi-asserted-by":"publisher","first-page":"1895","DOI":"10.1007\/s10904-019-01151-x","volume":"29","author":"A Abbasi","year":"2019","unstructured":"Abbasi, A. Theoretical investigation of the interaction between noble metals (Ag, Au, Pd, Pt) and Stanene nanosheets: a DFT study. J. Inorg. Organomet. Polym Mater. 29(6), 1895\u20131915 (2019).","journal-title":"J. Inorg. Organomet. Polym Mater."},{"key":"93796_CR16","doi-asserted-by":"publisher","first-page":"112335","DOI":"10.1016\/j.molliq.2019.112335","volume":"301","author":"AM Awad","year":"2020","unstructured":"Awad, A. M. et al. Adsorption of organic pollutants by nanomaterial-based adsorbents: an overview. J. Mol. Liq. 301, 112335 (2020).","journal-title":"J. Mol. Liq."},{"key":"93796_CR17","doi-asserted-by":"crossref","unstructured":"Nair, G. S., Narayanan Nair, R., Sun, S. & Y\u2009=\u2009C, C. A. K., Adsorption of Gases on Fullerene-like X12Y12 (X\u2009=\u2009Be, Mg, Ca, B, Al, Ga, Si, N, P, O) Nanocages. Energy & Fuels, 37(18), 14053\u201314063 (2023).","DOI":"10.1021\/acs.energyfuels.3c01973"},{"key":"93796_CR18","doi-asserted-by":"publisher","first-page":"122165","DOI":"10.1016\/j.matchemphys.2019.122165","volume":"240","author":"A Yang","year":"2020","unstructured":"Yang, A. et al. Single ultrathin WO3 nanowire as a superior gas sensor for SO2 and H2S: selective adsorption and distinct IV response. Mater. Chem. Phys. 240, 122165 (2020).","journal-title":"Mater. Chem. Phys."},{"issue":"3","key":"93796_CR19","doi-asserted-by":"publisher","first-page":"995","DOI":"10.3390\/s21030995","volume":"21","author":"X Yao","year":"2021","unstructured":"Yao, X., Zhang, Y., Jin, W., Hu, Y. & Cui, Y. Carbon nanotube field-effect transistor-based chemical and biological sensors. Sensors 21(3), 995 (2021).","journal-title":"Sensors"},{"key":"93796_CR20","doi-asserted-by":"publisher","first-page":"111798","DOI":"10.1016\/j.vacuum.2022.111798","volume":"209","author":"T Condon-Baxendale","year":"2023","unstructured":"Condon-Baxendale, T., Ploysongsri, N., Petchmark, M. & Ruangpornvisuti, V. Adsorption, sensing and catalytic properties of the pristine C24N24 nanocage to small gas molecules: a DFT-D3 investigation. Vacuum 209, 111798 (2023).","journal-title":"Vacuum"},{"issue":"6042","key":"93796_CR21","doi-asserted-by":"publisher","first-page":"162","DOI":"10.1038\/318162a0","volume":"C60","author":"HW Kroto","year":"1985","unstructured":"Kroto, H. W., Heath, J. R., O\u2019Brien, S. C., Curl, R. F. & Smalley, R. E. C60: Buckminsterfullerene Nat., 318(6042), 162\u2013163 (1985).","journal-title":"Buckminsterfullerene Nat."},{"issue":"6291","key":"93796_CR22","doi-asserted-by":"publisher","first-page":"354","DOI":"10.1038\/347354a0","volume":"347","author":"W Kratschmer","year":"1990","unstructured":"Kratschmer, W., Lamb, L. D., Fostiropoulos, K. & Huffman, D. R. Solid C60: a new form of carbon. Nature 347(6291), 354\u2013358 (1990).","journal-title":"Nature"},{"key":"93796_CR23","unstructured":"Hirsch, A. & Brettreich, M. Fullerenes: Chemistry and Reactions (Wiley, 2006)."},{"issue":"8","key":"93796_CR24","first-page":"5989","volume":"113","author":"AA Popov","year":"2013","unstructured":"Popov, A. A., Yang, S. & Dunsch, L. Endohedral Fullerenes Chem. Reviews, 113(8), 5989\u20136113. (2013).","journal-title":"Endohedral Fullerenes Chem. Reviews"},{"issue":"11\u201312","key":"93796_CR25","doi-asserted-by":"publisher","first-page":"913","DOI":"10.1016\/j.ejmech.2003.09.005","volume":"38","author":"S Bosi","year":"2003","unstructured":"Bosi, S., Da Ros, T., Spalluto, G. & Prato, M. Fullerene derivatives: an attractive tool for biological applications. Eur. J. Med. Chem. 38(11\u201312), 913\u2013923 (2003).","journal-title":"Eur. J. Med. Chem."},{"key":"93796_CR26","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s00604-018-2680-2","volume":"185","author":"C Chen","year":"2018","unstructured":"Chen, C., Zhang, M., Li, C., Xie, Y. & Fei, J. Switched voltammetric determination of ractopamine by using a temperature-responsive sensing film. Microchim. Acta. 185, 1\u20138 (2018).","journal-title":"Microchim. Acta"},{"issue":"21","key":"93796_CR27","doi-asserted-by":"publisher","first-page":"19279","DOI":"10.1021\/acsomega.9b02656","volume":"4","author":"IK Alsulam","year":"2019","unstructured":"Alsulam, I. K., Alharbi, T. M., Moussa, M. & Raston, C. L. High-yield continuous-flow synthesis of spheroidal C60@ graphene composites as supercapacitors. ACS Omega. 4(21), 19279\u201319286 (2019).","journal-title":"ACS Omega"},{"issue":"10","key":"93796_CR28","doi-asserted-by":"publisher","first-page":"695","DOI":"10.1021\/ar990144m","volume":"33","author":"DM Guldi","year":"2000","unstructured":"Guldi, D. M. & Prato, M. Excited-state properties of C60 fullerene derivatives. Acc. Chem. Res. 33(10), 695\u2013703 (2000).","journal-title":"Acc. Chem. Res."},{"key":"93796_CR29","doi-asserted-by":"publisher","first-page":"1095","DOI":"10.1016\/j.snb.2016.09.140","volume":"242","author":"J Sukunta","year":"2017","unstructured":"Sukunta, J., Wisitsoraat, A., Tuantranont, A., Phanichphant, S. & Liewhiran, C. Highly-sensitive H2S sensors based on flame-made V-substituted SnO2 sensing films. Sens. Actuators B. 242, 1095\u20131107 (2017).","journal-title":"Sens. Actuators B"},{"key":"93796_CR30","doi-asserted-by":"publisher","first-page":"131892","DOI":"10.1016\/j.snb.2022.131892","volume":"364","author":"T Gakhar","year":"2022","unstructured":"Gakhar, T., Rosenwaks, Y. & Hazra, A. Fullerene (C60) functionalized TiO2 nanotubes for conductometric sensing of formaldehyde. Sens. Actuators B. 364, 131892 (2022).","journal-title":"Sens. Actuators B"},{"key":"93796_CR31","doi-asserted-by":"crossref","unstructured":"Moztarzadeh, O., Jamshidi, M., Taherpour, A. A. & Babuska, V. Molecular modelling of fullerene C60 functionalized by nitric oxide for use in biological environment. Scientific (2024).","DOI":"10.1038\/s41598-024-53050-y"},{"key":"93796_CR32","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s00894-015-2728-8","volume":"21","author":"J Li","year":"2015","unstructured":"Li, J., Jiang, L. & Zhu, X. Computational studies of the binding mechanisms of fullerenes to human serum albumin. J. Mol. Model. 21, 1\u20139 (2015).","journal-title":"J. Mol. Model."},{"key":"93796_CR33","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.physrep.2022.10.003","volume":"996","author":"E Ghavanloo","year":"2023","unstructured":"Ghavanloo, E., Rafii-Tabar, H., Kausar, A., Giannopoulos, G. I. & Fazelzadeh, S. A. Experimental and computational physics of fullerenes and their nanocomposites: synthesis, thermo-mechanical characteristics and nanomedicine applications. Phys. Rep. 996, 1\u2013116 (2023).","journal-title":"Phys. Rep."},{"key":"93796_CR34","doi-asserted-by":"publisher","first-page":"206","DOI":"10.1016\/j.ijhydene.2023.08.123","volume":"51","author":"S Sarfaraz","year":"2024","unstructured":"Sarfaraz, S., Yar, M. & Ayub, K. The electronic properties, stability and catalytic activity of metallofullerene (M@ C60) for robust hydrogen evolution reaction: DFT insights. Int. J. Hydrog. Energy. 51, 206\u2013221 (2024).","journal-title":"Int. J. Hydrog. Energy"},{"key":"93796_CR35","doi-asserted-by":"publisher","first-page":"531","DOI":"10.1016\/j.talanta.2018.05.099","volume":"188","author":"S Keshtkar","year":"2018","unstructured":"Keshtkar, S. et al. A novel highly sensitive and selective H2S gas sensor at low temperatures based on SnO2 quantum dots-C60 nanohybrid: experimental and theory study. Talanta 188, 531\u2013539 (2018).","journal-title":"Talanta"},{"issue":"3","key":"93796_CR36","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1016\/S0925-4005(03)00159-X","volume":"92","author":"HB Lin","year":"2003","unstructured":"Lin, H. B. & Shih, J. S. Fullerene C60-cryptand coated surface acoustic wave quartz crystal sensor for organic vapors. Sens. Actuators B. 92(3), 243\u2013254 (2003).","journal-title":"Sens. Actuators B"},{"issue":"21","key":"93796_CR37","doi-asserted-by":"publisher","first-page":"10050","DOI":"10.1039\/C8NR01504J","volume":"10","author":"D Smazna","year":"2018","unstructured":"Smazna, D. et al. Buckminsterfullerene hybridized zinc oxide tetrapods: defects and charge transfer induced optical and electrical response. Nanoscale 10(21), 10050\u201310062 (2018).","journal-title":"Nanoscale"},{"issue":"28","key":"93796_CR38","doi-asserted-by":"publisher","first-page":"16069","DOI":"10.1039\/C9RA01472A","volume":"9","author":"A Abbasi","year":"2019","unstructured":"Abbasi, A. Tuning the structural and electronic properties and chemical activities of Stanene monolayers by embedding 4d Pd: a DFT study. RSC Adv. 9(28), 16069\u201316082 (2019).","journal-title":"RSC Adv."},{"issue":"1","key":"93796_CR39","doi-asserted-by":"publisher","first-page":"2565","DOI":"10.1038\/s41598-024-53050-y","volume":"14","author":"O Moztarzadeh","year":"2024","unstructured":"Moztarzadeh, O., Jamshidi, M., Taherpour, A. A. & Babuska, V. Molecular modelling of fullerene C60 functionalized by nitric oxide for use in biological environment. Sci. Rep. 14(1), 2565 (2024).","journal-title":"Sci. Rep."},{"key":"93796_CR40","doi-asserted-by":"crossref","unstructured":"Alshammari, A. S. Carbon-based polymer nanocomposites for sensing applications. In Carbon-Based Polymer Nanocomposites for Environmental and Energy Applications (pp. 331\u2013360). (2018).","DOI":"10.1016\/B978-0-12-813574-7.00014-9"},{"key":"93796_CR41","unstructured":"Frisch, M. J. et al. J. Hasegawa, M. Ishida, T. Nakajima, Y., Gaussian 16, Revision C.01,."},{"key":"93796_CR42","unstructured":"Dennington, R., Keith, T. A. & Millam, J. M. GaussView, Version 6.0. 16 (Semichem Inc Shawnee Mission KS, 2016)."},{"issue":"7","key":"93796_CR43","doi-asserted-by":"publisher","first-page":"1029","DOI":"10.1021\/ct8000409","volume":"4","author":"LE Roy","year":"2008","unstructured":"Roy, L. E., Hay, P. J. & Martin, R. L. Revised basis sets for the LANL effective core potentials. J. Chem. Theory Comput. 4(7), 1029\u20131031 (2008).","journal-title":"J. Chem. Theory Comput."},{"key":"93796_CR44","unstructured":"Legault, C. CYLview user manual. (2012). http:\/\/www.cylview.org"},{"key":"93796_CR45","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"F Tian Lu","year":"2012","unstructured":"Tian Lu, F. & Chen Multiwfn: A multifunctional wavefunction analyzer. J. Comput. Chem. 33, 580\u2013592. https:\/\/doi.org\/10.1002\/jcc.22885 (2012).","journal-title":"J. Comput. Chem."},{"key":"93796_CR46","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"W Humphrey","year":"1996","unstructured":"Humphrey, W., Dalke, A. & Schulten, K. VMD - Visual molecular dynamics. J. Molec Graphics. 14, 33\u201338 (1996).","journal-title":"J. Molec Graphics"},{"key":"93796_CR47","unstructured":"Chemcraft - graphical software for visualization of quantum chemistry computations. Version 1.8, build 682. https:\/\/www.chemcraftprog.com"},{"issue":"6","key":"93796_CR48","doi-asserted-by":"publisher","first-page":"4186","DOI":"10.1039\/D4TA08095E","volume":"13","author":"Y Zhao","year":"2025","unstructured":"Zhao, Y., Gao, S. S., Ren, P. H., Ma, L. S. & Chen, X. B. High-throughput screening and an interpretable machine learning model of single-atom hydrogen evolution catalysts with an asymmetric coordination environment constructed from heteroatom-doped Graphdiyne. J. Mater. Chem. A. 13(6), 4186\u20134196 (2025).","journal-title":"J. Mater. Chem. A"},{"key":"93796_CR49","doi-asserted-by":"publisher","first-page":"172755","DOI":"10.1016\/j.jmmm.2024.172755","volume":"614","author":"AC Grizzle","year":"2025","unstructured":"Grizzle, A. C., D\u2019Angelo, C. & Tyagi, P. Interplay between octametallic molecular cluster spin channels and magnetic tunnel junction magnetization: A Monte Carlo study. J. Magn. Magn. Mater. 614, 172755 (2025).","journal-title":"J. Magn. Magn. Mater."},{"key":"93796_CR50","doi-asserted-by":"publisher","first-page":"113696","DOI":"10.1016\/j.commatsci.2025.113696","volume":"250","author":"J Xiong","year":"2025","unstructured":"Xiong, J. et al. The effects of Mn\/O doping on electronic structure and adsorption properties of g-C3N4: First-principles investigation. Comput. Mater. Sci. 250, 113696 (2025).","journal-title":"Comput. Mater. Sci."},{"key":"93796_CR51","first-page":"125","volume-title":"Doklady Physical Chemistry","author":"DM Mamad","year":"2023","unstructured":"Mamad, D. M., Rasul, H. H., Awla, A. H. & Omer, R. A. Insight into corrosion Inhibition efficiency of Imidazole-Based molecules: A quantum chemical study. In Doklady Physical Chemistry (Vol. 511, No. 2, 125\u2013133). Moscow: Pleiades Publishing. (2023), August."},{"issue":"9","key":"93796_CR52","doi-asserted-by":"publisher","first-page":"2405","DOI":"10.1039\/D2SC05371C","volume":"14","author":"A Asthana","year":"2023","unstructured":"Asthana, A. et al. Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer. Chem. Sci. 14(9), 2405\u20132418 (2023).","journal-title":"Chem. Sci."},{"issue":"36","key":"93796_CR53","doi-asserted-by":"publisher","first-page":"25391","DOI":"10.1039\/D3RA02939E","volume":"13","author":"TE Gber","year":"2023","unstructured":"Gber, T. E. et al. Yttrium-and zirconium-decorated Mg 12 O 12\u2013X (X\u2009=\u2009Y, Zr) nanoclusters as sensors for diazomethane (CH 2\u00a0N 2) gas. RSC Adv. 13(36), 25391\u201325407 (2023).","journal-title":"RSC Adv."},{"issue":"7","key":"93796_CR54","doi-asserted-by":"publisher","first-page":"1020","DOI":"10.3390\/cryst13071020","volume":"13","author":"AH Bakheit","year":"2023","unstructured":"Bakheit, A. H., Attwa, M. W., Kadi, A. A., Ghabbour, H. A. & Alkahtani, H. M. Exploring the chemical reactivity, molecular docking, molecular dynamic simulation and ADMET properties of a tetrahydrothienopyridine derivative using computational methods. Crystals 13(7), 1020 (2023).","journal-title":"Crystals"},{"issue":"6","key":"93796_CR55","doi-asserted-by":"publisher","first-page":"1526","DOI":"10.1021\/nl070308p","volume":"7","author":"R Rivelino","year":"2007","unstructured":"Rivelino, R., de Mota, B. & F Band gap and density of States of the hydrated C60 fullerene system at finite temperature. Nano Lett. 7(6), 1526\u20131531 (2007).","journal-title":"Nano Lett."},{"issue":"1","key":"93796_CR56","doi-asserted-by":"publisher","first-page":"18","DOI":"10.1007\/s11051-025-06213-5","volume":"27","author":"OC Godfrey","year":"2025","unstructured":"Godfrey, O. C., Waliya, Y. J., Aidoo, E. K., Oyebanji, O. M. & Runde, M. Computational exploration of the chemical impact of Cobalt group transition metals (TM: Co, Rh, Ir) on surface-tailored silicon carbide nanotubes (TM@ SiCNTs) for trichloromethane gas adsorption. J. Nanopart. Res. 27(1), 18 (2025).","journal-title":"J. Nanopart. Res."},{"issue":"1","key":"93796_CR57","doi-asserted-by":"publisher","first-page":"10470","DOI":"10.1038\/s41598-023-37650-8","volume":"13","author":"MA Akpe","year":"2023","unstructured":"Akpe, M. A. et al. Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2, 2-dichlorovinyldimethylphosphate agrochemical based pollutant. Sci. Rep. 13(1), 10470 (2023).","journal-title":"Sci. Rep."},{"issue":"6","key":"93796_CR58","doi-asserted-by":"publisher","first-page":"2684","DOI":"10.3390\/molecules28062684","volume":"28","author":"F Akman","year":"2023","unstructured":"Akman, F. et al. Molecular structure, electronic properties, reactivity (ELF, LOL, and Fukui), and NCI-RDG studies of the binary mixture of water and essential oil of phlomis Bruguieri. Molecules 28(6), 2684 (2023).","journal-title":"Molecules"},{"key":"93796_CR59","doi-asserted-by":"publisher","first-page":"147275","DOI":"10.1016\/j.apsusc.2020.147275","volume":"530","author":"Z Cui","year":"2020","unstructured":"Cui, Z. et al. Adsorption of CO, NH3, NO, and NO2 on pristine and defective g-GaN: improved gas sensing and functionalization. Appl. Surf. Sci. 530, 147275 (2020).","journal-title":"Appl. Surf. Sci."},{"key":"93796_CR60","doi-asserted-by":"publisher","first-page":"114736","DOI":"10.1016\/j.physe.2021.114736","volume":"131","author":"E Salih","year":"2021","unstructured":"Salih, E. & Ayesh, A. I. First principle study of transition metals codoped MoS2 as a gas sensor for the detection of NO and NO2 gases. Phys. E: Low-dimensional Syst. Nanostruct. 131, 114736 (2021).","journal-title":"Phys. E: Low-dimensional Syst. Nanostruct."},{"key":"93796_CR61","doi-asserted-by":"publisher","first-page":"145863","DOI":"10.1016\/j.apsusc.2020.145863","volume":"513","author":"H Cui","year":"2020","unstructured":"Cui, H., Jia, P. & Peng, X. Adsorption of SO2 and NO2 molecule on intrinsic and Pd-doped HfSe2 monolayer: A first-principles study. Appl. Surf. Sci. 513, 145863 (2020).","journal-title":"Appl. Surf. Sci."},{"key":"93796_CR62","doi-asserted-by":"publisher","first-page":"514","DOI":"10.1016\/j.carbon.2020.09.048","volume":"171","author":"Z Liu","year":"2021","unstructured":"Liu, Z., Lu, T. & Chen, Q. Intermolecular interaction characteristics of the all-carboatomic ring, cyclo [18] carbon: focusing on molecular adsorption and stacking. Carbon 171, 514\u2013523 (2021).","journal-title":"Carbon"},{"issue":"18","key":"93796_CR63","doi-asserted-by":"publisher","first-page":"12703","DOI":"10.1039\/D4RA01074D","volume":"14","author":"AA Adaramaja","year":"2024","unstructured":"Adaramaja, A. A. et al. Thermally modified nanocrystalline snail shell adsorbent for methylene blue sequestration: equilibrium, kinetic, thermodynamic, artificial intelligence, and DFT studies. RSC Adv. 14(18), 12703\u201312719 (2024).","journal-title":"RSC Adv."},{"key":"93796_CR64","doi-asserted-by":"publisher","first-page":"118886","DOI":"10.1016\/j.fuel.2020.118886","volume":"283","author":"X Du","year":"2021","unstructured":"Du, X. et al. CO2 and CH4 adsorption on different rank coals: A thermodynamics study of surface potential, Gibbs free energy change and entropy loss. Fuel 283, 118886 (2021).","journal-title":"Fuel"},{"issue":"2","key":"93796_CR65","doi-asserted-by":"publisher","first-page":"454","DOI":"10.1039\/D2CS00262K","volume":"52","author":"A Haque","year":"2023","unstructured":"Haque, A., Alenezi, K. M., Khan, M. S., Wong, W. Y. & Raithby, P. R. Non-covalent interactions (NCIs) in \u03c0-conjugated functional materials: advances and perspectives. Chem. Soc. Rev. 52(2), 454\u2013472 (2023).","journal-title":"Chem. Soc. Rev."},{"key":"93796_CR66","doi-asserted-by":"publisher","first-page":"126215","DOI":"10.1016\/j.seppur.2023.126215","volume":"335","author":"J Li","year":"2024","unstructured":"Li, J., Li, Q., Xu, Z. & Yang, X. Molecular simulation of adsorption behavior for phenol aqueous solution into layered graphene oxides. Sep. Purif. Technol. 335, 126215 (2024).","journal-title":"Sep. Purif. Technol."},{"issue":"3","key":"93796_CR67","doi-asserted-by":"publisher","first-page":"1548","DOI":"10.1021\/acs.jctc.0c01341","volume":"17","author":"K Kriz","year":"2021","unstructured":"Kriz, K., Novacek, M. & Rezac, J. Non-covalent interactions atlas benchmark data sets 3: repulsive contacts. J. Chem. Theory Comput. 17(3), 1548\u20131561 (2021).","journal-title":"J. Chem. Theory Comput."},{"issue":"1","key":"93796_CR68","doi-asserted-by":"publisher","first-page":"27","DOI":"10.1007\/s12046-023-02080-9","volume":"48","author":"RP Gautam, Sah","year":"2023","unstructured":"Gautam, Sah, R. P. & Sahoo, S. A review on adsorption isotherms and kinetics of CO2 and various adsorbent pairs suitable for carbon capture and green refrigeration applications. S\u0101dhan\u0101 48(1), 27 (2023).","journal-title":"S\u0101dhan\u0101"},{"issue":"17","key":"93796_CR69","doi-asserted-by":"publisher","first-page":"4028","DOI":"10.3390\/molecules25174028","volume":"25","author":"JM Guevara-Vela","year":"2020","unstructured":"Guevara-Vela, J. M., Francisco, E. & Rocha-Rinza, T. Mart\u00edn Pend\u00e1s, \u00c1. Interacting quantum atoms\u2014a review. Molecules 25(17), 4028 (2020).","journal-title":"Molecules"},{"key":"93796_CR70","doi-asserted-by":"crossref","unstructured":"Otero-de-la-Roza, A. Finding critical points and reconstruction of electron densities on grids. J. Chem. Phys., 156(22), 1\u201312 (2022).","DOI":"10.1063\/5.0090232"},{"key":"93796_CR71","doi-asserted-by":"publisher","first-page":"143053","DOI":"10.1016\/j.cej.2023.143053","volume":"466","author":"T Zhao","year":"2023","unstructured":"Zhao, T. et al. Vacancy-clusters in-situ induced via microwave-irradiation enable high-durability and capacitor-level rate li-ion storage. Chem. Eng. J. 466, 143053 (2023).","journal-title":"Chem. Eng. J."},{"issue":"12","key":"93796_CR72","doi-asserted-by":"publisher","first-page":"7696","DOI":"10.1021\/acs.jctc.1c00647","volume":"17","author":"DP Kov\u00e1cs","year":"2021","unstructured":"Kov\u00e1cs, D. P. et al. Linear atomic cluster expansion force fields for organic molecules: beyond Rmse. J. Chem. Theory Comput. 17(12), 7696\u20137711 (2021).","journal-title":"J. Chem. Theory Comput."},{"issue":"7","key":"93796_CR73","doi-asserted-by":"publisher","first-page":"6764","DOI":"10.1109\/JSEN.2022.3154119","volume":"22","author":"H Cui","year":"2022","unstructured":"Cui, H., Feng, Z., Wang, W., Peng, X. & Hu, J. Adsorption behavior of Pd-doped PtS\u2082 monolayer upon SF\u2086 decomposed species and the effect of applied electric field. IEEE Sens. J. 22(7), 6764\u20136771 (2022).","journal-title":"IEEE Sens. J."},{"issue":"27","key":"93796_CR74","doi-asserted-by":"publisher","first-page":"2215125","DOI":"10.1002\/adfm.202215125","volume":"33","author":"PS Floris","year":"2023","unstructured":"Floris, P. S., Melis, C. & Rurali, R. Interplay between doping, morphology, and lattice thermal conductivity in PEDOT: PSS. Adv. Funct. Mater. 33(27), 2215125 (2023).","journal-title":"Adv. Funct. Mater."},{"issue":"8","key":"93796_CR75","doi-asserted-by":"publisher","first-page":"999","DOI":"10.1038\/s41563-023-01560-x","volume":"22","author":"Q Ren","year":"2023","unstructured":"Ren, Q. et al. Extreme phonon anharmonicity underpins superionic diffusion and ultralow thermal conductivity in argyrodite Ag8SnSe6. Nat. Mater. 22(8), 999\u20131006 (2023).","journal-title":"Nat. Mater."},{"issue":"6","key":"93796_CR76","doi-asserted-by":"publisher","first-page":"064308","DOI":"10.1103\/PhysRevB.107.064308","volume":"107","author":"Y Wang","year":"2023","unstructured":"Wang, Y. et al. Anharmonic lattice dynamics and the origin of intrinsic ultralow thermal conductivity in AgI materials. Phys. Rev. B. 107(6), 064308 (2023).","journal-title":"Phys. Rev. B"},{"issue":"24","key":"93796_CR77","doi-asserted-by":"publisher","first-page":"25101","DOI":"10.1021\/acsnano.3c07752","volume":"17","author":"B Ozden","year":"2023","unstructured":"Ozden, B. et al. Engineering vacancies for the creation of antisite defects in chemical vapor deposition grown monolayer MoS2 and WS2 via proton irradiation. ACS Nano. 17(24), 25101\u201325117 (2023).","journal-title":"ACS Nano"}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-93796-7","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-93796-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-93796-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,4,25]],"date-time":"2026-04-25T17:02:58Z","timestamp":1777136578000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-93796-7"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,12,24]]},"references-count":77,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2025,12]]}},"alternative-id":["93796"],"URL":"https:\/\/doi.org\/10.1038\/s41598-025-93796-7","relation":{},"ISSN":["2045-2322"],"issn-type":[{"value":"2045-2322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,12,24]]},"assertion":[{"value":"29 August 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"10 March 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"24 December 2025","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"45676"}}