{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,19]],"date-time":"2026-01-19T01:45:22Z","timestamp":1768787122131,"version":"3.49.0"},"reference-count":63,"publisher":"MDPI AG","issue":"10","license":[{"start":{"date-parts":[[2022,5,19]],"date-time":"2022-05-19T00:00:00Z","timestamp":1652918400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Science and Technology Support Plan Project of Guizhou Province: [2019]","award":["2384"],"award-info":[{"award-number":["2384"]}]},{"name":"Science and Technology Support Plan Project of Guizhou Province: [2019]","award":["General 171"],"award-info":[{"award-number":["General 171"]}]},{"name":"Science and Technology Support Plan Project of Guizhou Province: [2021]","award":["2384"],"award-info":[{"award-number":["2384"]}]},{"name":"Science and Technology Support Plan Project of Guizhou Province: [2021]","award":["General 171"],"award-info":[{"award-number":["General 171"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Sensors"],"abstract":"<jats:p>The reasonable allocation and control of CO2 concentration in a greenhouse are very important for the optimal growth of crops. In this study, based on density functional theory (DFT), an MoS2\u2013GeSe monolayer was proposed to unravel the issues of the lower selectivity, poorer sensitivity and non-recyclability of traditional nanomaterial gas sensors. The incorporation of MoS2 units greatly enhanced the sensitivity of the pure GeSe monolayer to CO2 and the high binding energy also demonstrated the thermal stability of the doped structures. The ideal adsorption energy, charge transfer and recovery time ensured that the MoS2\u2013GeSe monolayer had a good adsorption and desorption ability. This paper aimed to solve the matter of recycling sensors within agriculture. This research could provide the theoretical basis for the establishment of a potentially new generation of gas sensors for the monitoring of crop growth.<\/jats:p>","DOI":"10.3390\/s22103860","type":"journal-article","created":{"date-parts":[[2022,5,20]],"date-time":"2022-05-20T00:18:11Z","timestamp":1653005891000},"page":"3860","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["Monitoring Gases Content in Modern Agriculture: A Density Functional Theory Study of the Adsorption Behavior and Sensing Properties of CO2 on MoS2 Doped GeSe Monolayer"],"prefix":"10.3390","volume":"22","author":[{"given":"Xin","family":"Gao","sequence":"first","affiliation":[{"name":"College of Engineering and Technology, Southwest University, Chongqing 400716, China"},{"name":"School of Computer Science & Technology, Beijing Institute of Technology, Beijing 100081, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yunwu","family":"Li","sequence":"additional","affiliation":[{"name":"College of Engineering and Technology, Southwest University, Chongqing 400716, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,5,19]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"136012","DOI":"10.1016\/j.scitotenv.2019.136012","article-title":"Scaling of greenhouse crop production in low sunlight scenarios","volume":"707","author":"Alvarado","year":"2020","journal-title":"Sci. Total Environ."},{"key":"ref_2","doi-asserted-by":"crossref","unstructured":"Rodr\u00edguez, F., Berenguel, M., Guzm\u00e1n, J.L., and Ram\u00edrez-Arias, A. (2015). Modeling and Control of Greenhouse Crop Growth, Springer.","DOI":"10.1007\/978-3-319-11134-6"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"2000738","DOI":"10.1002\/adom.202000738","article-title":"Advanced optical materials for sunlight control in greenhouses","volume":"8","author":"Timmermans","year":"2020","journal-title":"Adv. Opt. Mater."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"393","DOI":"10.1111\/j.1469-8137.2006.01886.x","article-title":"Plant CO2 responses: An issue of definition, time and resource supply","volume":"172","year":"2006","journal-title":"New Phytol."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"807","DOI":"10.1046\/j.1365-2486.1999.00268.x","article-title":"Elevated CO2 and plant structure: A review","volume":"5","author":"Pritchard","year":"1999","journal-title":"Glob. Change Biol."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"674","DOI":"10.1111\/j.1469-8137.2010.03441.x","article-title":"Plant responses to low [CO2] of the past","volume":"188","author":"Gerhart","year":"2010","journal-title":"New Phytol."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"2859","DOI":"10.1093\/jxb\/erp096","article-title":"Elevated CO2 effects on plant carbon, nitrogen, and water relations: Six important lessons from FACE","volume":"60","author":"Leakey","year":"2009","journal-title":"J. Exp. Bot."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"659","DOI":"10.1046\/j.1365-3040.1999.00443.x","article-title":"Interactions between increasing CO2 concentration and temperature on plant growth","volume":"22","author":"Morison","year":"1999","journal-title":"Plant Cell Environ."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"547","DOI":"10.1071\/BT9920547","article-title":"Plant plant interactions in elevated CO2 environments","volume":"40","author":"Bazzaz","year":"1992","journal-title":"Aust. J. Bot."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"999","DOI":"10.1093\/oxfordjournals.pcp.a029493","article-title":"Photosynthesis and plant growth at elevated levels of CO2","volume":"40","author":"Makino","year":"1999","journal-title":"Plant Cell Physiol."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"1267","DOI":"10.1016\/j.apsusc.2019.07.218","article-title":"First-principles insight into Ni-doped InN monolayer as a noxious gases scavenger","volume":"494","author":"Cui","year":"2019","journal-title":"Appl. Surf. Sci."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"1035","DOI":"10.1016\/j.apsusc.2018.11.230","article-title":"Pd-doped MoS_2 monolayer: A promising candidate for DGA in transformer oil based on DFT method","volume":"470","author":"Cui","year":"2019","journal-title":"Appl. Surf. Sci."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"47704","DOI":"10.1021\/acsami.0c15964","article-title":"Tellurene Nanoflake-Based NO2 Sensors with Superior Sensitivity and a Sub-Parts-per-Billion Detection Limit","volume":"12","author":"Cui","year":"2020","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_14","first-page":"772","article-title":"Rh-doped MoSe2 as toxic gas scavenger: A first-principles study","volume":"1","author":"Hao","year":"2018","journal-title":"Nanoscale Adv."},{"key":"ref_15","first-page":"284","article-title":"Superior Selectivity and Sensitivity of C3N Sensor in Probing Toxic Gases NO2 and SO2","volume":"39","author":"Heping","year":"2017","journal-title":"IEEE Electron Device Lett."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"1500101","DOI":"10.1002\/advs.201500101","article-title":"Experimental Sensing and Density Functional Theory Study of H2S and SOF2 Adsorption on Au-Modified Graphene","volume":"2","author":"Zhang","year":"2015","journal-title":"Adv. Sci."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"3971","DOI":"10.1007\/s11837-019-03586-6","article-title":"Effect of nickel doping on adsorption of SF6 decomposition products over MoS2 surface","volume":"71","author":"Gui","year":"2019","journal-title":"JOM"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"13673","DOI":"10.1007\/s10853-021-06168-7","article-title":"First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil","volume":"56","author":"Jiang","year":"2021","journal-title":"J. Mater. Sci."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"1878","DOI":"10.1109\/TED.2021.3058034","article-title":"Gas Sensor Based on Semihydrogenated and Semifluorinated h-BN for SF\u2086 Decomposition Components Detection","volume":"68","author":"Peng","year":"2021","journal-title":"IEEE Trans. Electron Devices"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"1643","DOI":"10.1007\/s10450-019-00150-1","article-title":"DFT study of SF6 decomposed products on Pd\u2013TiO2: Gas sensing mechanism study","volume":"25","author":"Sun","year":"2019","journal-title":"Adsorption"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"147965","DOI":"10.1016\/j.apsusc.2020.147965","article-title":"Rh-doped h-BN monolayer as a high sensitivity SF6 decomposed gases sensor: A DFT study","volume":"536","author":"Xia","year":"2021","journal-title":"Appl. Surf. Sci."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"152365","DOI":"10.1016\/j.apsusc.2021.152365","article-title":"Adsorption and sensing performances of transition metal (Ag, Pd, Pt, Rh, and Ru) modified WSe2 monolayer upon SF6 decomposition gases (SOF2 and SO2F2)","volume":"581","author":"Liu","year":"2022","journal-title":"Appl. Surf. Sci."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"101883","DOI":"10.1016\/j.surfin.2022.101883","article-title":"Adsorption and gas-sensing properties of Aun (n = 1\u20133) cluster doped MoTe2 for NH3, NO2, and SO2 gas molecules","volume":"30","author":"Liu","year":"2022","journal-title":"Surf. Interfaces"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"101994","DOI":"10.1016\/j.surfin.2022.101994","article-title":"Density functional theory study of Pd, Pt, and Au modified GeSe for adsorption and sensing of dissolved gases in transformer oil","volume":"31","author":"Wang","year":"2022","journal-title":"Surf. Interfaces"},{"key":"ref_25","first-page":"905","article-title":"A DFT calculation: Gas sensitivity of defect GeSe to air decomposition products (CO, NO and NO2)","volume":"19","author":"Wang","year":"2022","journal-title":"IEEE Sens. J."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"122107","DOI":"10.1063\/1.4931459","article-title":"GeSe monolayer semiconductor with tunable direct band gap and small carrier effective mass","volume":"107","author":"Hu","year":"2015","journal-title":"Appl. Phys. Lett."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"914","DOI":"10.1039\/C9CP05058B","article-title":"Strain-engineering the in-plane electrical anisotropy of GeSe monolayers","volume":"22","author":"Li","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"1704855","DOI":"10.1002\/adfm.201704855","article-title":"Band structure and photoelectric characterization of GeSe monolayers","volume":"28","author":"Zhao","year":"2018","journal-title":"Adv. Funct. Mater."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"5032","DOI":"10.1039\/C8TA00129D","article-title":"Two-dimensional GeSe for high performance thin-film solar cells","volume":"6","author":"Lv","year":"2018","journal-title":"J. Mater. Chem. A"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"501","DOI":"10.1016\/j.cplett.2018.06.061","article-title":"Toxic gases molecules (NH3, SO2 and NO2) adsorption on GeSe monolayer with point defects engineering","volume":"706","author":"Mao","year":"2018","journal-title":"Chem. Phys. Lett."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"151212","DOI":"10.1016\/j.apsusc.2021.151212","article-title":"TiO2\u2013Doped GeSe Monolayer: A highly selective gas sensor for SF6 decomposed species detection based on DFT method","volume":"572","author":"Sun","year":"2022","journal-title":"Appl. Surf. Sci."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"26542","DOI":"10.1109\/JSEN.2021.3119894","article-title":"Metal Oxide Nanoparticles (XO, X= Cu, Zn, Ni) Doped GeSe Monolayer: Theoretical Exploration of a Novel H2S Gas Sensor for Health and Industrial Monitoring","volume":"21","author":"Sun","year":"2021","journal-title":"IEEE Sens. J."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"150028","DOI":"10.1016\/j.apsusc.2021.150028","article-title":"Pd and Pt decorated GeSe monolayers as promising materials for SOF2 and SO2F2 sensing","volume":"560","author":"Wang","year":"2021","journal-title":"Appl. Surf. Sci."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"181","DOI":"10.1016\/j.commatsci.2014.07.042","article-title":"A density functional theory (DFT) study of CO2 adsorption on Mg-rich minerals by enhanced charge distribution","volume":"95","author":"Kwon","year":"2014","journal-title":"Comput. Mater. Sci."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"121547","DOI":"10.1016\/j.fuel.2021.121547","article-title":"CO2 adsorption and dissociation on single and double iron atomic molybdenum disulfide catalysts: A DFT study","volume":"305","author":"Wu","year":"2021","journal-title":"Fuel"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"6197","DOI":"10.1021\/acs.energyfuels.0c00972","article-title":"Density Functional Theory Study on CO2 Adsorption by Ce-Promoted CaO in the Presence of Steam","volume":"34","author":"Yan","year":"2020","journal-title":"Energy Fuels"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"7817","DOI":"10.1021\/jp3004773","article-title":"DFT Study of CO2 Adsorption and Hydrogenation on the In2O3 Surface","volume":"116","author":"Ye","year":"2011","journal-title":"J. Phys. Chem. C"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"114436","DOI":"10.1016\/j.ssc.2021.114436","article-title":"DFT study of CO2 adsorption properties on pristine, vacancy and doped graphenes","volume":"5948","author":"Wang","year":"2021","journal-title":"Solid State Commun."},{"key":"ref_39","first-page":"17","article-title":"Investigation of the positive effect of doping Al atom to the adsorption of CO2 on BN nanosheets: A DFT study","volume":"22","author":"Wang","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"146463","DOI":"10.1016\/j.apsusc.2020.146463","article-title":"Comparison of sensing and electronic properties of C2H2 on different transition metal oxide nanoparticles (Fe2O3, NiO, TiO2) modified BNNT (10, 0)","volume":"521","author":"He","year":"2020","journal-title":"Appl. Surf. Sci."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"144030","DOI":"10.1016\/j.apsusc.2019.144030","article-title":"A DFT study of dissolved gas (C2H2, H2, CH4) detection in oil on CuO-modified BNNT","volume":"500","author":"He","year":"2020","journal-title":"Appl. Surf. Sci."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"567","DOI":"10.1524\/zkri.220.5.567.65075","article-title":"First principles methods using CASTEP","volume":"220","author":"Clark","year":"2005","journal-title":"Z. F\u00fcr Krist. Cryst. Mater."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"384208","DOI":"10.1088\/0953-8984\/22\/38\/384208","article-title":"Time dependent density functional theory with DMol3","volume":"22","author":"Delley","year":"2010","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"1787","DOI":"10.1002\/jcc.20495","article-title":"Semiempirical GGA\u2014Type density functional constructed with a long-range dispersion correction","volume":"27","author":"Grimme","year":"2006","journal-title":"J. Comput. Chem."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"5287","DOI":"10.1039\/b612585a","article-title":"Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules","volume":"8","author":"Antony","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1002\/wcms.30","article-title":"Density functional theory with London dispersion corrections","volume":"1","author":"Grimme","year":"2011","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"key":"ref_47","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":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"424206","DOI":"10.1088\/0953-8984\/24\/42\/424206","article-title":"A DFT-D study of structural and energetic properties of TiO2 modifications","volume":"24","author":"Moellmann","year":"2012","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"131359","DOI":"10.1016\/j.snb.2022.131359","article-title":"In-situ synthesized N-doped ZnO for enhanced CO2 sensing: Experiments and DFT calculations","volume":"357","author":"Xia","year":"2022","journal-title":"Sens. Actuators B Chem."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"2270-1","DOI":"10.1007\/s00894-014-2270-0","article-title":"CO, CO2 and H2 adsorption on ZnO, CeO2, and ZnO\/CeO2 surfaces: DFT simulations","volume":"20","author":"Reimers","year":"2014","journal-title":"J. Mol. Modeling"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1016\/j.snb.2015.12.025","article-title":"CO2-sensing properties and mechanism of nano-SnO2 thick-film sensor","volume":"227","author":"Wang","year":"2016","journal-title":"Sens. Actuators B Chem."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"163","DOI":"10.1016\/j.susc.2016.02.008","article-title":"A DFT study of the acid\u2013base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules","volume":"652","author":"Chen","year":"2016","journal-title":"Surf. Sci."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"149104","DOI":"10.1016\/j.apsusc.2021.149104","article-title":"DFT exploration of sensor performances of two-dimensional WO3 to ten small gases in terms of work function and band gap changes and I-V responses","volume":"546","author":"Li","year":"2021","journal-title":"Appl. Surf. Sci."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"954","DOI":"10.1016\/j.solmat.2007.01.015","article-title":"Low band gap polymers for organic photovoltaics","volume":"91","author":"Bundgaard","year":"2007","journal-title":"Sol. Energy Mater. Sol. Cells"},{"key":"ref_55","unstructured":"Soukoulis, C.M. (2012). Photonic Band Gap Materials, Springer Science & Business Media."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1364\/JOSAB.10.000283","article-title":"Photonic band-gap structures","volume":"10","author":"Yablonovitch","year":"1993","journal-title":"JOSA B"},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"1215","DOI":"10.1103\/PhysRevB.3.1215","article-title":"Theory of metal surfaces: Work function","volume":"3","author":"Lang","year":"1971","journal-title":"Phys. Rev. B"},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"4729","DOI":"10.1063\/1.323539","article-title":"The work function of the elements and its periodicity","volume":"48","author":"Michaelson","year":"1977","journal-title":"J. Appl. Phys."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"13082","DOI":"10.1109\/JSEN.2021.3069893","article-title":"Sensing Characteristics of Toxic C\u2084F\u2087N Decomposition Products on Metallic- Nanoparticle Co-Doped BN Monolayer: A First Principles Study","volume":"21","author":"Sun","year":"2021","journal-title":"IEEE Sens. J."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"17801","DOI":"10.1021\/acsomega.0c02592","article-title":"First-Principles Insight into Pd-Doped ZnO Monolayers as a Promising Scavenger for Dissolved Gas Analysis in Transformer Oil","volume":"5","author":"Zhou","year":"2020","journal-title":"ACS Omega"},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"145759","DOI":"10.1016\/j.apsusc.2020.145759","article-title":"Adsorption and sensing behaviors of SF6 decomposed species on Ni-doped C3N monolayer: A first-principles study","volume":"512","author":"Cui","year":"2020","journal-title":"Appl. Surf. Sci."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"123006","DOI":"10.1016\/j.matchemphys.2020.123006","article-title":"Adsorption and sensing of CO and C2H2 by S-defected SnS2 monolayer for DGA in transformer oil: A DFT study","volume":"249","author":"Cui","year":"2020","journal-title":"Mater. Chem. Phys."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"346","DOI":"10.1016\/j.jhazmat.2018.10.006","article-title":"Pristine and Cu decorated hexagonal InN monolayer, a promising candidate to detect and scavenge SF6 decompositions based on first-principle study","volume":"363","author":"Chen","year":"2019","journal-title":"J. Hazard. Mater."}],"container-title":["Sensors"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1424-8220\/22\/10\/3860\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T23:14:52Z","timestamp":1760138092000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1424-8220\/22\/10\/3860"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,5,19]]},"references-count":63,"journal-issue":{"issue":"10","published-online":{"date-parts":[[2022,5]]}},"alternative-id":["s22103860"],"URL":"https:\/\/doi.org\/10.3390\/s22103860","relation":{},"ISSN":["1424-8220"],"issn-type":[{"value":"1424-8220","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,5,19]]}}}