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In this paper, the adsorption of toxic atoms of cadmium (Cd) and lead (Pb) on the surface of a 1T-MnO\n                    <jats:sub>2<\/jats:sub>\n                    monolayer is investigated using first-principles calculations. The calculated values of the adsorption energy show that the most energetically favorable site for the Cd and Pb atoms is P\n                    <jats:sub>Mn<\/jats:sub>\n                    . This occurs when a Cd or Pb atom is located just above a Mn atom, with adsorption energies of \u22120.883\u2009eV and \u22125.918\u2009eV, respectively. The charge transfer in the 1T-MnO\n                    <jats:sub>2<\/jats:sub>\n                    adsorbate\/monolayer interaction is determined via the Bader charge. Additionally, the thermodynamic, mechanical, and dynamic stability of a pristine 1T-MnO\n                    <jats:sub>2<\/jats:sub>\n                    monolayer is determined through calculations of the formation energy, elastic constants, and dispersion curves of the phonon density of states and the band structure, respectively. Our study suggests that the 1T-MnO\n                    <jats:sub>2<\/jats:sub>\n                    monolayer is a good material for adsorption of the toxic heavy metal atoms of Cd and Pb.\n                  <\/jats:p>","DOI":"10.1371\/journal.pone.0335153","type":"journal-article","created":{"date-parts":[[2025,11,14]],"date-time":"2025-11-14T18:46:14Z","timestamp":1763145974000},"page":"e0335153","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":2,"title":["First-principles calculation of adsorption of cadmium and lead on the surface of a 1T-MnO2 monolayer"],"prefix":"10.1371","volume":"20","author":[{"given":"Julieth V.","family":"Dita-Casiano","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-2117-1501","authenticated-orcid":true,"given":"Mario 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Ataca","year":"2012","journal-title":"J Phys Chem C"},{"issue":"4","key":"pone.0335153.ref002","doi-asserted-by":"crossref","first-page":"232","DOI":"10.1038\/nnano.2011.13","article-title":"Nanoporous metal\/oxide hybrid electrodes for electrochemical supercapacitors","volume":"6","author":"X Lang","year":"2011","journal-title":"Nat Nanotechnol"},{"issue":"40","key":"pone.0335153.ref003","doi-asserted-by":"crossref","first-page":"23231","DOI":"10.1021\/acs.jpcc.5b06428","article-title":"Promising Piezoelectric Performance of Single Layer Transition-Metal Dichalcogenides and Dioxides","volume":"119","author":"MM Aly\u00f6r\u00fck","year":"2015","journal-title":"J Phys Chem C"},{"issue":"11","key":"pone.0335153.ref004","doi-asserted-by":"crossref","first-page":"5809","DOI":"10.1021\/acs.est.5b05592","article-title":"Sulfur Dioxide Capture by Heterogeneous Oxidation on Hydroxylated Manganese Dioxide","volume":"50","author":"H Wu","year":"2016","journal-title":"Environ Sci 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Fukuda","year":"2006","journal-title":"J Phys Chem B"},{"issue":"3","key":"pone.0335153.ref011","doi-asserted-by":"crossref","first-page":"766","DOI":"10.1039\/D1SE01080H","article-title":"High surface area MnO2nanomaterials synthesized by selective cation dissolution for efficient water oxidation","volume":"6","author":"Pushpendra","year":"2022","journal-title":"Sustainable Energy Fuels"},{"issue":"20","key":"pone.0335153.ref012","doi-asserted-by":"crossref","first-page":"3382","DOI":"10.1021\/jz4017848","article-title":"The Intrinsic Ferromagnetism in a MnO2 Monolayer","volume":"4","author":"M Kan","year":"2013","journal-title":"J Phys Chem Lett"},{"issue":"23","key":"pone.0335153.ref013","doi-asserted-by":"crossref","first-page":"11325","DOI":"10.1039\/c1cp20634f","article-title":"A formation mechanism of oxygen vacancies in a MnO2 monolayer: a DFT + U study","volume":"13","author":"C Sun","year":"2011","journal-title":"Phys Chem Chem Phys"},{"issue":"41","key":"pone.0335153.ref014","doi-asserted-by":"crossref","first-page":"9142","DOI":"10.1002\/adma.201602281","article-title":"A Metal-Insulator Transition of the Buried MnO2 Monolayer in Complex Oxide Heterostructure","volume":"28","author":"H-J Liu","year":"2016","journal-title":"Adv Mater"},{"key":"pone.0335153.ref015","unstructured":"Pruneda M. First-principles study of hybrid Graphene\/MnO2 bilayers American Physical Society, APS March Meeting. 2012. http:\/\/hdl.handle.net\/10261\/123279"},{"issue":"27","key":"pone.0335153.ref016","doi-asserted-by":"crossref","first-page":"1650208","DOI":"10.1142\/S0217979216502088","article-title":"Two-dimensional MnO2\/graphene hybrid nanostructures as anode for lithium ion batteries","volume":"30","author":"S Wu","year":"2016","journal-title":"Int J Mod Phys B"},{"issue":"10","key":"pone.0335153.ref017","doi-asserted-by":"crossref","first-page":"4438","DOI":"10.1021\/nl2026635","article-title":"Enhancing the supercapacitor performance of graphene\/MnO2 nanostructured electrodes by conductive wrapping","volume":"11","author":"G Yu","year":"2011","journal-title":"Nano Lett"},{"issue":"20","key":"pone.0335153.ref018","doi-asserted-by":"crossref","first-page":"10706","DOI":"10.1039\/C9CP01146C","article-title":"Superior spin-polarized electronic structure in MoS2\/MnO2 heterostructures with an efficient hole injection","volume":"21","author":"B Zhou","year":"2019","journal-title":"Phys Chem Chem Phys"},{"issue":"3","key":"pone.0335153.ref019","doi-asserted-by":"crossref","first-page":"452","DOI":"10.1002\/adma.200701231","article-title":"Controlled Preparation of MnO2 Hierarchical Hollow Nanostructures and Their Application in Water Treatment","volume":"20","author":"JB Fei","year":"2008","journal-title":"Advanced Materials"},{"key":"pone.0335153.ref020","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1016\/j.scitotenv.2018.09.240","article-title":"The residual tetracycline in pharmaceutical wastewater was effectively removed by using MnO2\/graphene nanocomposite","volume":"651","author":"Z Song","year":"2019","journal-title":"Sci Total Environ"},{"issue":"11","key":"pone.0335153.ref021","doi-asserted-by":"crossref","first-page":"5809","DOI":"10.1021\/acs.est.5b05592","article-title":"Sulfur Dioxide Capture by Heterogeneous Oxidation on Hydroxylated Manganese Dioxide","volume":"50","author":"H Wu","year":"2016","journal-title":"Environ Sci Technol"},{"issue":"30","key":"pone.0335153.ref022","doi-asserted-by":"crossref","first-page":"18500","DOI":"10.1039\/C7RA00096K","article-title":"Development of a compact MnO2 filter for removal of SO2 from diesel vehicle emissions","volume":"7","author":"X Liu","year":"2017","journal-title":"RSC Adv"},{"issue":"14","key":"pone.0335153.ref023","doi-asserted-by":"crossref","first-page":"8910","DOI":"10.1021\/acs.inorgchem.9b01018","article-title":"Efficient Electroreduction CO2 to CO over MnO2 Nanosheets","volume":"58","author":"X Peng","year":"2019","journal-title":"Inorg Chem"},{"issue":"52","key":"pone.0335153.ref024","doi-asserted-by":"crossref","first-page":"28783","DOI":"10.1021\/acs.jpcc.5b10354","article-title":"Two-Dimensional MnO2 as a Better Cathode Material for Lithium Ion Batteries","volume":"119","author":"S Deng","year":"2015","journal-title":"J Phys Chem C"},{"key":"pone.0335153.ref025","doi-asserted-by":"crossref","first-page":"137877","DOI":"10.1016\/j.molstruc.2024.137877","article-title":"The adsorption mechanism of 5-fluorouracil on MnO2-based nanostructures by DFT calculation and experimental analysis","volume":"1306","author":"X Chen","year":"2024","journal-title":"Journal of Molecular Structure"},{"issue":"16","key":"pone.0335153.ref026","doi-asserted-by":"crossref","first-page":"11500","DOI":"10.1007\/s10853-018-2437-7","article-title":"Adsorption properties of NO, NH3, and O2 over \u03b2-MnO2(110) surface","volume":"53","author":"B Zhu","year":"2018","journal-title":"J Mater Sci"},{"key":"pone.0335153.ref027","doi-asserted-by":"crossref","first-page":"150994","DOI":"10.1016\/j.apsusc.2021.150994","article-title":"Adsorption of NO and O2 on MnO2 and (MnO2)3\/Al2O3","volume":"569","author":"H Li","year":"2021","journal-title":"Applied Surface Science"},{"issue":"3","key":"pone.0335153.ref028","doi-asserted-by":"crossref","first-page":"2967","DOI":"10.1016\/j.proci.2018.06.132","article-title":"Heterogeneous reaction mechanism of elemental mercury oxidation by oxygen species over MnO2 catalyst","volume":"37","author":"Z Wang","year":"2019","journal-title":"Proceedings of the Combustion Institute"},{"key":"pone.0335153.ref029","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1016\/j.cej.2014.07.008","article-title":"Theoretical study of mercury species adsorption mechanism on MnO2(110) surface","volume":"256","author":"B Zhang","year":"2014","journal-title":"Chemical Engineering Journal"},{"issue":"2","key":"pone.0335153.ref030","doi-asserted-by":"crossref","first-page":"2811","DOI":"10.1016\/j.proci.2012.07.028","article-title":"Theoretical studies of mercury\u2013bromine species adsorption mechanism on carbonaceous surface","volume":"34","author":"J Liu","year":"2013","journal-title":"Proceedings of the Combustion Institute"},{"key":"pone.0335153.ref031","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1016\/j.jtemb.2005.02.010","article-title":"Trace elements in agroecosystems and impacts on the environment","volume":"19","author":"ZL He","year":"2005","journal-title":"J Trace Elem Med Biol"},{"key":"pone.0335153.ref032","doi-asserted-by":"crossref","first-page":"50","DOI":"10.1016\/j.biortech.2012.01.072","article-title":"Removal of heavy metals from aqueous solution by biochars derived from anaerobically digested biomass","volume":"110","author":"M Inyang","year":"2012","journal-title":"Bioresour Technol"},{"key":"pone.0335153.ref033","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRev.136.B864","article-title":"Inhomogeneous Electron Gas","volume":"136","author":"P Hohenberg","year":"1964","journal-title":"Phys Rev"},{"key":"pone.0335153.ref034","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRev.140.A1133","article-title":"Self-Consistent Equations Including Exchange and Correlation Effects","volume":"140","author":"W Kohn","year":"1965","journal-title":"Phys Rev"},{"issue":"39","key":"pone.0335153.ref035","doi-asserted-by":"crossref","first-page":"395502","DOI":"10.1088\/0953-8984\/21\/39\/395502","article-title":"QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials","volume":"21","author":"P Giannozzi","year":"2009","journal-title":"J Phys Condens Matter"},{"issue":"18","key":"pone.0335153.ref036","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized Gradient Approximation Made Simple","volume":"77","author":"J Perdew","year":"1996","journal-title":"Phys Rev Lett"},{"issue":"12","key":"pone.0335153.ref037","doi-asserted-by":"crossref","first-page":"5188","DOI":"10.1103\/PhysRevB.13.5188","article-title":"Special points for Brillouin-zone integrations","volume":"13","author":"HJ Monkhorst","year":"1976","journal-title":"Phys Rev B"},{"issue":"15","key":"pone.0335153.ref038","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","article-title":"A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu","volume":"132","author":"S Grimme","year":"2010","journal-title":"J Chem Phys"},{"issue":"16","key":"pone.0335153.ref039","doi-asserted-by":"crossref","first-page":"10142","DOI":"10.1103\/PhysRevB.47.10142","article-title":"Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials","volume":"47","author":"K Laasonen","year":"1993","journal-title":"Phys Rev B Condens Matter"},{"issue":"35","key":"pone.0335153.ref040","doi-asserted-by":"crossref","DOI":"10.1088\/1361-648X\/acd831","article-title":"Implementation strategies in phonopy and phono3py","volume":"35","author":"A Togo","year":"2023","journal-title":"J Phys Condens Matter"},{"issue":"8","key":"pone.0335153.ref041","doi-asserted-by":"crossref","first-page":"1861","DOI":"10.1016\/j.cpc.2013.03.010","article-title":"ElaStic: A tool for calculating second-order elastic constants from first principles","volume":"184","author":"R Golesorkhtabar","year":"2013","journal-title":"Computer Physics Communications"},{"issue":"23","key":"pone.0335153.ref042","doi-asserted-by":"crossref","first-page":"13169","DOI":"10.1021\/acs.jpcc.5b02950","article-title":"Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides","volume":"119","author":"FA Rasmussen","year":"2015","journal-title":"J Phys Chem C"},{"issue":"16","key":"pone.0335153.ref043","doi-asserted-by":"crossref","first-page":"11685","DOI":"10.1103\/PhysRevB.48.11685","article-title":"Theory of bonding in transition-metal carbides and nitrides","volume":"48","author":"J H\u00e4glund","year":"1993","journal-title":"Phys Rev B Condens Matter"},{"key":"pone.0335153.ref044","doi-asserted-by":"crossref","DOI":"10.1016\/j.cocom.2022.e00704","article-title":"Adsorption and dissociation of mercury species on the surface of 1T-MnO2\/graphene","volume":"32","author":"JD Morinson Negrete","year":"2022","journal-title":"Computational Condensed Matter"},{"issue":"44","key":"pone.0335153.ref045","doi-asserted-by":"crossref","first-page":"16272","DOI":"10.1021\/jp074803l","article-title":"Shape-Selective Synthesis, Magnetic Properties, and Catalytic Activity of Single Crystalline \u03b2-MnO2 Nanoparticles","volume":"111","author":"S Jana","year":"2007","journal-title":"J Phys Chem C"},{"issue":"5","key":"pone.0335153.ref046","doi-asserted-by":"crossref","first-page":"2759","DOI":"10.1021\/acs.nanolett.7b04201","article-title":"A Rigorous Method of Calculating Exfoliation Energies from First Principles","volume":"18","author":"JH Jung","year":"2018","journal-title":"Nano Lett"},{"key":"pone.0335153.ref047","doi-asserted-by":"crossref","DOI":"10.1016\/j.cocom.2020.e00498","article-title":"Study of the structural and electronic properties of three- and two-dimensional transition-metal dioxides using first-principles calculations","volume":"25","author":"\u00c1H Tobar","year":"2020","journal-title":"Computational Condensed Matter"},{"issue":"23","key":"pone.0335153.ref048","doi-asserted-by":"crossref","first-page":"235502","DOI":"10.1103\/PhysRevLett.108.235502","article-title":"van der Waals bonding in layered compounds from advanced density-functional first-principles calculations","volume":"108","author":"T Bj\u00f6rkman","year":"2012","journal-title":"Phys Rev Lett"},{"key":"pone.0335153.ref049","doi-asserted-by":"crossref","unstructured":"Alyoruk M, Aierken Y, \u00c7ak\u0131r D, Peeters F, Sevik C. Promising piezoelectric performance of single layer transition-metal dichalcogenides and dioxides. 2015. https:\/\/doi.org\/10.13140\/RG.2.1.2929.0726","DOI":"10.1021\/acs.jpcc.5b06428"},{"issue":"20","key":"pone.0335153.ref050","doi-asserted-by":"crossref","first-page":"203110","DOI":"10.1063\/1.4879543","article-title":"Mechanical and thermal properties of h-MX2 (M\u2009=\u2009Cr, Mo, W; X\u2009=\u2009O, S, Se, Te) monolayers: A comparative study","volume":"104","author":"D \u00c7ak\u0131r","year":"2014","journal-title":"Appl Phys Lett"},{"key":"pone.0335153.ref051","doi-asserted-by":"crossref","first-page":"44","DOI":"10.1016\/j.physb.2018.12.035","article-title":"Adsorption effect of a chromium atom on the structure and electronic properties of a single ZnO monolayer","volume":"565","author":"GB Cordero","year":"2019","journal-title":"Physica B: Condensed Matter"},{"issue":"2","key":"pone.0335153.ref052","doi-asserted-by":"crossref","first-page":"587","DOI":"10.1016\/j.snb.2004.11.020","article-title":"A rate equation approach to the gas sensitivity of thin film metal oxide materials","volume":"107","author":"S Ahlers","year":"2005","journal-title":"Sensors and Actuators B: Chemical"},{"issue":"23","key":"pone.0335153.ref053","doi-asserted-by":"crossref","first-page":"14042","DOI":"10.1039\/C9TA01509D","article-title":"Monolayer GaS with high ion mobility and capacity as a promising anode battery material","volume":"7","author":"X Zhang","year":"2019","journal-title":"J Mater Chem A"},{"issue":"12","key":"pone.0335153.ref054","doi-asserted-by":"crossref","first-page":"6706","DOI":"10.1039\/C9CP06418D","article-title":"Van der Waals induced molecular recognition of canonical DNA nucleobases on a 2D GaS monolayer","volume":"22","author":"D Singh","year":"2020","journal-title":"Phys Chem Chem Phys"},{"key":"pone.0335153.ref055","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1016\/j.jtice.2017.01.008","article-title":"Synthesis and structural properties of MnO2 as adsorbent for the removal of lead (Pb2+) from aqueous solution","volume":"72","author":"ST El-Wakeel","year":"2017","journal-title":"Journal of the Taiwan Institute of Chemical Engineers"}],"container-title":["PLOS One"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/dx.plos.org\/10.1371\/journal.pone.0335153","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,11,14]],"date-time":"2025-11-14T18:46:26Z","timestamp":1763145986000},"score":1,"resource":{"primary":{"URL":"https:\/\/dx.plos.org\/10.1371\/journal.pone.0335153"}},"subtitle":[],"editor":[{"given":"Veer","family":"Singh","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"editor"}]}],"short-title":[],"issued":{"date-parts":[[2025,11,14]]},"references-count":55,"journal-issue":{"issue":"11","published-online":{"date-parts":[[2025,11,14]]}},"URL":"https:\/\/doi.org\/10.1371\/journal.pone.0335153","relation":{},"ISSN":["1932-6203"],"issn-type":[{"value":"1932-6203","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,11,14]]}}}