{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,23]],"date-time":"2026-10-23T19:47:35Z","timestamp":1792784855234,"version":"4.5.0"},"reference-count":62,"publisher":"American Chemical Society (ACS)","issue":"36","license":[{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100005739","name":"Universidad Nacional Aut??noma de M??xico","doi-asserted-by":"publisher","award":["IN100925"],"award-info":[{"award-number":["IN100925"]}],"id":[{"id":"10.13039\/501100005739","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Tecnologico de Monterrey","award":["Scientific Publication Fund"],"award-info":[{"award-number":["Scientific Publication Fund"]}],"id":[{"id":"https:\/\/ror.org\/03ayjn504","id-type":"ROR","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The adsorption and dissociation of H2O, H2, CO, CO2, NH3, CH4, NO, and NO2 on the (ZnO)12 nanobubble were systematically investigated using first-principles density functional theory at the B3LYP, PBE, and HSE levels. The (ZnO)12 cluster, identified as a representative and energetically stable model of active sites in larger ZnO nanoparticles, enabled fundamental insight into gas\u2013surface interactions at the nanoscale. Molecular hydrogen (H2) undergoes spontaneous dissociation at room temperature, while H2O dissociates under similar conditions, forming stable Zn\u2013H, O\u2013H, and Zn\u2013O species. Carbon monoxide (CO) is readily oxidized to CO2, and CO2 undergoes further activation on the (ZnO)12 cluster to form CO3 species, indicating potential catalytic activity in small-molecule redox transformations. Nitric oxide exhibits moderate chemisorption without dissociation, with a NO dissociation barrier of about 3.25 eV, whereas NO2 binds more strongly through electron-acceptor interactions. Ammonia is one of the most strongly adsorbed via Lewis acid\u2013base Zn\u2013N bonding, while CH4 is best described as a strongly polarized interaction. The remaining molecules are adsorbed without dissociation. Additionally, O2 and N2 exhibit physisorption on (ZnO)12, with a predominance of dispersion interactions. Preliminary findings suggest that air does not compete with or inhibit the adsorption or reactivity of other analytes, including H2. However, further coadsorption studies are required for confirmation. Overall, the adsorption trend CO2 \u2273 NH3 &amp;gt; H2O &amp;gt; NO2 &amp;gt; CO &amp;gt; CH4 is obtained. These findings provide a theoretical foundation for the rational design of ZnO-based catalysts and sensors, particularly for applications in hydrogen activation, CO oxidation, CO2 capture, and gas detection under ambient conditions.<\/jats:p>","DOI":"10.1021\/acsomega.6c02739","type":"journal-article","created":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T11:41:23Z","timestamp":1788435683000},"page":"53843-53854","source":"Crossref","is-referenced-by-count":0,"title":["Adsorption and\nDissociation Energy Barriers of H2O, H2, CO,\nCO2, NH3, CH4, NO, and NO2 on (ZnO)12 Nanobubbles\nby First-Principles Calculations"],"prefix":"10.1021","volume":"11","author":[{"given":"Eduardo","family":"Rangel","sequence":"first","affiliation":[{"name":"Universidad Nacional Auto\u0301noma de Me\u0301xico , , Investigacio\u0301n Cienti\u0301fica, C. U. Coyoaca\u0301n , ,","place":["Ciudad de Me\u0301xico, Me\u0301xico, 04510"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gerardo Jorge Va\u0301zquez","family":"Fonseca","sequence":"additional","affiliation":[{"name":"Instituto de Fi\u0301sica, Universidad Nacional Auto\u0301noma de Me\u0301xico , , ,","place":["Me\u0301xico City, Me\u0301xico, 04510"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Juan Salvador","family":"Arellano","sequence":"additional","affiliation":[{"name":"Universidad Auto\u0301noma Metropolitana Azcapotzalco , , Av. San Pablo 420, Colonia Nueva El Rosario , Alcaldi\u0301a Azcapotzalco, ,","place":["Ciudad de Me\u0301xico, Me\u0301xico, C.P. 02128"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5617-0808","authenticated-orcid":true,"given":"Arturo","family":"Herna\u0301ndez Herna\u0301ndez","sequence":"additional","affiliation":[{"name":"Universidad Auto\u0301noma Del Estado de Hidalgo , , Carretera Apan\u2212Calpulalpan Km.8, Col. Chimalpa , , ,","place":["Apan, Hidalgo, Me\u0301xico, 43920"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6679-3734","authenticated-orcid":true,"given":"Jorge","family":"Balmaseda","sequence":"additional","affiliation":[{"name":"Universidad Nacional Auto\u0301noma de Me\u0301xico , , ,","place":["Ciudad de Me\u0301xico, Me\u0301xico, 04510"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7992-3718","authenticated-orcid":true,"given":"Alan","family":"Miralrio","sequence":"additional","affiliation":[{"name":"Escuela de ingenieri\u0301a y Ciencias , , Ave. Eugenio Garza Sada 2501 , ,","place":["Monterrey, Me\u0301xico, 64849"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,1]]},"reference":[{"key":"2026091510093931000_cit1","doi-asserted-by":"publisher","first-page":"115544","DOI":"10.1016\/j.ssi.2020.115544","article-title":"Review of\nZnO-Based Nanomaterials in Gas Sensors","volume":"360","author":"Kang","year":"2021","journal-title":"Solid\nState Ion."},{"issue":"2","key":"2026091510093931000_cit2","doi-asserted-by":"publisher","first-page":"97","DOI":"10.1007\/s40820-014-0023-3","article-title":"Zinc Oxide Nanostructures\nfor NO2 Gas\u2013Sensor Applications: A Review","volume":"7","author":"Kumar","year":"2015","journal-title":"Nano Micro Lett."},{"issue":"7","key":"2026091510093931000_cit3","doi-asserted-by":"publisher","first-page":"1703","DOI":"10.1021\/nn900223b","article-title":"Analysis of\nOptical Absorbance Spectra for the Determination of ZnO Nanoparticle\nSize Distribution, Solubility, and Surface Energy","volume":"3","author":"Segets","year":"2009","journal-title":"ACS Nano"},{"issue":"3","key":"2026091510093931000_cit4","doi-asserted-by":"publisher","first-page":"93","DOI":"10.3390\/catal7030093","article-title":"Photocatalytic\nWater Oxidation on\nZnO: A Review","volume":"7","author":"Hamid","year":"2017","journal-title":"Catalysts"},{"key":"2026091510093931000_cit5","doi-asserted-by":"publisher","first-page":"129474","DOI":"10.1016\/j.matlet.2021.129474","article-title":"Needle-\nand Cross-Linked ZnO Microstructures and Their Photocatalytic Activity\nUsing Experimental and DFT Approach","volume":"291","author":"Rojas-Cha\u0301vez","year":"2021","journal-title":"Mater.\nLett."},{"issue":"26","key":"2026091510093931000_cit6","doi-asserted-by":"publisher","first-page":"14638","DOI":"10.1039\/C9RA02091H","article-title":"Band Gap Engineered\nZinc Oxide Nanostructures via a Sol\u2013Gel Synthesis\nof Solvent Driven Shape-Controlled Crystal Growth","volume":"9","author":"Davis","year":"2019","journal-title":"RSC Adv."},{"issue":"9","key":"2026091510093931000_cit7","doi-asserted-by":"publisher","first-page":"C63","DOI":"10.1149\/1.1388179","article-title":"Electrodeposition of\nZnO on ITO Electrode by Potential Modulation\nMethod","volume":"4","author":"Lee","year":"2001","journal-title":"Electrochem. Solid-State Lett."},{"issue":"13","key":"2026091510093931000_cit8","doi-asserted-by":"publisher","first-page":"134701","DOI":"10.1063\/1.2009731","article-title":"Optical Properties\nof ZnO and ZnO: In Nanorods Assembled\nby Sol-Gel Method","volume":"123","author":"Chen","year":"2005","journal-title":"J. Chem. Phys."},{"issue":"8","key":"2026091510093931000_cit9","doi-asserted-by":"publisher","first-page":"1346","DOI":"10.1039\/C9CE01556F","article-title":"Hydrothermal Synthesis\nof ZnO Nanostructures with Controllable Morphology Change","volume":"22","author":"Gerbreders","year":"2020","journal-title":"CrystEngcomm"},{"issue":"3","key":"2026091510093931000_cit10","doi-asserted-by":"publisher","first-page":"S210","DOI":"10.1016\/j.cap.2009.01.044","article-title":"Fabrication\nand Characterization of ZnO Nanofibers by Electrospinning","volume":"9","author":"Park","year":"2009","journal-title":"Curr. Appl. Phys."},{"issue":"23","key":"2026091510093931000_cit11","doi-asserted-by":"publisher","first-page":"4537","DOI":"10.1016\/j.physb.2012.07.050","article-title":"Two-Step Synthesis and Characterization\nof ZnO Nanoparticles","volume":"407","author":"Rajesh","year":"2012","journal-title":"Phys. B"},{"issue":"3","key":"2026091510093931000_cit12","doi-asserted-by":"publisher","first-page":"215","DOI":"10.1002\/1521-4095(20020205)14:3&lt;215::AID-ADMA215&gt;3.0.CO;2-J","article-title":"Low-Temperature\nGrowth of Well-Aligned ZnO Nanorods\nby Chemical Vapor Deposition","volume":"14","author":"Wu","year":"2002","journal-title":"Adv. Mater."},{"issue":"1","key":"2026091510093931000_cit13","doi-asserted-by":"publisher","first-page":"395","DOI":"10.1016\/j.ultsonch.2012.07.001","article-title":"Sonochemical Synthesis of Hierarchical ZnO Nanostructures","volume":"20","author":"Khorsand Zak","year":"2013","journal-title":"Ultrason. Sonochem"},{"issue":"1","key":"2026091510093931000_cit14","doi-asserted-by":"publisher","first-page":"151","DOI":"10.1007\/s00339-012-7023-2","article-title":"Synthesis of Zinc\nOxide Porous Structures by Anodization\nwith Water as an Electrolyte","volume":"109","author":"Shetty","year":"2012","journal-title":"Appl. Phys. A:\nMater. Sci. Process."},{"key":"2026091510093931000_cit15","doi-asserted-by":"publisher","first-page":"657","DOI":"10.1016\/j.snb.2014.01.083","article-title":"Sensing Performance\nand Mechanism of Fe-Doped ZnO Microflowers","volume":"195","author":"Bai","year":"2014","journal-title":"Sens. Actuators, B"},{"key":"2026091510093931000_cit16","doi-asserted-by":"publisher","first-page":"492","DOI":"10.1016\/j.snb.2012.02.093","article-title":"Gas-Sensing Performance Enhancement\nin ZnO Nanostructures by Hierarchical\nMorphology","volume":"166\u2013167","author":"Guo","year":"2012","journal-title":"Sens. Actuators, B"},{"key":"2026091510093931000_cit17","doi-asserted-by":"publisher","first-page":"222","DOI":"10.1016\/j.jallcom.2014.12.163","article-title":"Sensitive\nand Selective Room Temperature H2S Gas Sensor Based on Au Sensitized\nVertical ZnO Nanorods with Flower-like Structures","volume":"628","author":"Hosseini","year":"2015","journal-title":"J. Alloys Compd."},{"issue":"10","key":"2026091510093931000_cit18","doi-asserted-by":"publisher","first-page":"9318","DOI":"10.1021\/nn4040074","article-title":"Self-Gating Effect\nInduced Large\nPerformance Improvement of ZnO Nanocomb Gas Sensors","volume":"7","author":"Pan","year":"2013","journal-title":"ACS Nano"},{"key":"2026091510093931000_cit19","doi-asserted-by":"publisher","first-page":"23","DOI":"10.1016\/j.matlet.2013.08.118","article-title":"Self-Assembly\nof ZnO Nanosheets into Flower-like Architectures and Their Gas Sensing\nProperties","volume":"112","author":"Chen","year":"2013","journal-title":"Mater. Lett."},{"issue":"2","key":"2026091510093931000_cit20","doi-asserted-by":"publisher","first-page":"745","DOI":"10.1016\/j.snb.2011.01.040","article-title":"ZnO Hierarchical\nNanostructures Grown at Room Temperature and Their C2H5OH Sensor Applications","volume":"155","author":"Kim","year":"2011","journal-title":"Sens. Actuators, B"},{"key":"2026091510093931000_cit21","doi-asserted-by":"publisher","first-page":"137","DOI":"10.1016\/j.matlet.2014.01.155","article-title":"The Mesoscopic Structure\nof Flower-like ZnO Nanorods for Acetone Detection","volume":"121","author":"Luo","year":"2014","journal-title":"Mater. Lett."},{"key":"2026091510093931000_cit22","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1016\/j.sse.2013.05.003","article-title":"Development\nof an Ethanol Sensor Based on CBD Grown ZnO Nanorods","volume":"87","author":"Roy","year":"2013","journal-title":"Solid-State Electron."},{"issue":"15","key":"2026091510093931000_cit23","doi-asserted-by":"publisher","first-page":"5747","DOI":"10.1021\/jp711105d","article-title":"Adsorption of O 2 , H 2 , CO, NH\n3 , and NO 2 on ZnO\nNanotube: A Density Functional Theory Study","volume":"112","author":"An","year":"2008","journal-title":"J. Phys. Chem. C"},{"key":"2026091510093931000_cit24","doi-asserted-by":"publisher","first-page":"107058","DOI":"10.1016\/j.surfin.2025.107058","article-title":"Carbon Monoxide\nSensing Materials Design Using Catalytic Oxidation on MoS2 Decorated\nwith (ZnO)12 Bubbles","volume":"72","author":"Celaya","year":"2025","journal-title":"Surf. Interfaces"},{"issue":"8","key":"2026091510093931000_cit25","doi-asserted-by":"publisher","first-page":"5104","DOI":"10.1021\/acscatal.3c00658","article-title":"Comprehensive Study\nof Oxygen Vacancies on the Catalytic Performance of ZnO for CO\/H2 Activation Using Machine Learning-Accelerated First-Principles\nSimulations","volume":"13","author":"Han","year":"2023","journal-title":"ACS Catal."},{"key":"2026091510093931000_cit26","doi-asserted-by":"publisher","first-page":"126376","DOI":"10.1016\/j.molliq.2024.126376","article-title":"Enhanced Water Molecule Sensitivity\non Defective WS2Monolayers through (ZnO)12 Spherical Nanocages Decoration:\nA Theoretical Study","volume":"415","author":"Rangel","year":"2024","journal-title":"J. Mol. Liq."},{"key":"2026091510093931000_cit27","doi-asserted-by":"publisher","first-page":"142043","DOI":"10.1016\/j.cplett.2025.142043","article-title":"DFT Study of Small Gas Molecules\n(C2H2, CH4, CO and H2) Adsorbed on Au, Ag-Doped ZnO Monolayer","volume":"869","author":"An","year":"2025","journal-title":"Chem. Phys. Lett."},{"issue":"10","key":"2026091510093931000_cit28","doi-asserted-by":"publisher","first-page":"2027","DOI":"10.3390\/pr10102027","article-title":"Adsorption of NH3 and NO2Molecules on Sn-Doped and\nUndoped ZnO (101) Surfaces Using Density Functional Theory","volume":"10","author":"Dima","year":"2022","journal-title":"Processes"},{"key":"2026091510093931000_cit29","doi-asserted-by":"publisher","first-page":"145202","DOI":"10.1016\/j.apsusc.2019.145202","article-title":"Adsorption\nof CO, NO, and NH3 on ZnO Monolayer Decorated with Noble Metal (Ag,\nAu)","volume":"508","author":"Qu","year":"2020","journal-title":"Appl. Surf. Sci."},{"issue":"9","key":"2026091510093931000_cit30","doi-asserted-by":"publisher","first-page":"1270","DOI":"10.3390\/catal13091270","article-title":"Photocatalytic\nReduction Efficiency of CO2 Depending on ZnO Particle Size","volume":"13","author":"Morawski","year":"2023","journal-title":"Catalysts"},{"issue":"11","key":"2026091510093931000_cit31","doi-asserted-by":"publisher","first-page":"1525","DOI":"10.1016\/0584-8539(91)80246-F","article-title":"An Infrared Study of Adsorption of\nN2O on ZnO","volume":"47","author":"Hussain","year":"1991","journal-title":"Spectrochim. Acta A Mol. Biomol.\nSpectrosc."},{"issue":"1","key":"2026091510093931000_cit32","doi-asserted-by":"publisher","first-page":"53","DOI":"10.1016\/j.ipha.2024.08.004","article-title":"A Critical Review on Zinc Oxide Nanoparticles: Synthesis, Properties\nand Biomedical Applications","volume":"3","author":"Dey","year":"2025","journal-title":"Intell. Pharm."},{"issue":"8","key":"2026091510093931000_cit33","doi-asserted-by":"publisher","first-page":"1868","DOI":"10.1039\/D1NA00880C","article-title":"ZnO Nanostructured Materials and Their Potential Applications:\nProgress, Challenges and Perspectives","volume":"4","author":"Raha","year":"2022","journal-title":"Nanoscale\nAdv."},{"issue":"7","key":"2026091510093931000_cit34","doi-asserted-by":"publisher","first-page":"5296","DOI":"10.1039\/C6CP08379J","article-title":"Enhanced Adsorption of CO2 at Steps of Ultrathin ZnO: The Importance of Zn\u2013O Geometry\nand Coordination","volume":"19","author":"Deng","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"3","key":"2026091510093931000_cit35","doi-asserted-by":"publisher","first-page":"R1543","DOI":"10.1103\/PhysRevA.49.R1543","article-title":"Possibility\nof Stable Spheroid Molecules of ZnO","volume":"49","author":"Behrman","year":"1994","journal-title":"Phys. Rev.\nA"},{"issue":"2","key":"2026091510093931000_cit36","doi-asserted-by":"publisher","first-page":"218","DOI":"10.1016\/j.mejo.2008.07.010","article-title":"ZnO Clusters: Laser Ablation Production\nand Time-of-Flight Mass Spectroscopic Study","volume":"40","author":"Dmytruk","year":"2009","journal-title":"Microelectron. J."},{"issue":"35","key":"2026091510093931000_cit37","doi-asserted-by":"publisher","first-page":"21933","DOI":"10.1039\/C7RA01610G","article-title":"ZnO Nested Shell Magic Clusters as\nTetrapod Nuclei","volume":"7","author":"Dmytruk","year":"2017","journal-title":"RSC Adv"},{"key":"2026091510093931000_cit38","doi-asserted-by":"publisher","first-page":"115502","DOI":"10.1016\/j.comptc.2025.115502","article-title":"Exploring the Hydrogen\nInteraction on Zn12O12 Nanocages: A First-Principles Study","volume":"1254","author":"Paularokiadoss","year":"2025","journal-title":"Comput. Theor. Chem."},{"issue":"14","key":"2026091510093931000_cit39","doi-asserted-by":"publisher","first-page":"6455","DOI":"10.1021\/jp200780k","article-title":"Growth Pattern and Electronic Properties\nof Cluster-Assembled Material Based on Zn12 O12: A Density-Functional Study","volume":"115","author":"Yong","year":"2011","journal-title":"J. Phys. Chem.\nC"},{"issue":"1","key":"2026091510093931000_cit40","doi-asserted-by":"publisher","first-page":"17505","DOI":"10.1038\/s41598-017-17673-8","article-title":"The Zn12O12 Cluster-Assembled\nNanowires as a Highly Sensitive and Selective Gas Sensor for NO and\nNO2","volume":"7","author":"Yong","year":"2017","journal-title":"Sci. Rep."},{"issue":"14","key":"2026091510093931000_cit41","doi-asserted-by":"publisher","first-page":"3341","DOI":"10.3390\/molecules29143341","article-title":"Recent Excellent\nOptoelectronic Applications Based on Two-Dimensional WS2 Nanomaterials:\nA Review","volume":"29","author":"Li","year":"2024","journal-title":"Molecules"},{"issue":"5","key":"2026091510093931000_cit42","doi-asserted-by":"publisher","first-page":"1585","DOI":"10.1007\/s11224-025-02488-5","article-title":"First-Principles Study: Enhancement\nof WS2Monolayer Adsorption of Toxic Gases by Doping with Cu Atom","volume":"36","author":"Zhao","year":"2025","journal-title":"Struct. Chem."},{"issue":"18","key":"2026091510093931000_cit43","doi-asserted-by":"publisher","first-page":"5526","DOI":"10.1039\/c2dt12232d","article-title":"The Accuracy of\nDFT-Optimized Geometries of Functional Transition Metal Compounds:\nA Validation Study of Catalysts for Olefin Metathesis and Other Reactions\nin the Homogeneous Phase","volume":"41","author":"Minenkov","year":"2012","journal-title":"Dalton Trans."},{"issue":"20","key":"2026091510093931000_cit44","doi-asserted-by":"publisher","first-page":"4165","DOI":"10.1021\/acs.jpclett.6b01807","article-title":"Predicting Band\nGaps with Hybrid Density Functionals","volume":"7","author":"Garza","year":"2016","journal-title":"J. Phys.\nChem. Lett."},{"issue":"4","key":"2026091510093931000_cit45","doi-asserted-by":"publisher","first-page":"449","DOI":"10.1002\/ijch.199300051","article-title":"Combining Synchronous Transit and\nQuasi-Newton Methods\nto Find Transition States","volume":"33","author":"Peng","year":"1993","journal-title":"Isr. J. Chem."},{"issue":"10","key":"2026091510093931000_cit46","doi-asserted-by":"publisher","first-page":"4825","DOI":"10.1021\/acs.jpcc.4c08549","article-title":"H2 Activation Mechanisms on ZnO-Based Catalysts","volume":"129","author":"Song","year":"2025","journal-title":"J. Phys. Chem. C"},{"issue":"1","key":"2026091510093931000_cit47","doi-asserted-by":"publisher","first-page":"542753","DOI":"10.1155\/2013\/542753","article-title":"Hydrogen\nAdsorption Properties of Nano- and Microstructures\nof ZnO","volume":"2013","author":"Wahab","year":"2013","journal-title":"J. Nanomater."},{"issue":"4","key":"2026091510093931000_cit48","doi-asserted-by":"publisher","first-page":"1630","DOI":"10.1021\/acssensors.2c02762","article-title":"WS2 and WS2 -ZnO Chemiresistive\nGas Sensors: The Role of Analyte Charge Asymmetry\nand Molecular Size","volume":"8","author":"Ullah","year":"2023","journal-title":"ACS Sens."},{"issue":"1\u20138","key":"2026091510093931000_cit49","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/S0167-5729(01)00020-6","article-title":"The Interaction\nof Water with Solid Surfaces: Fundamental Aspects Revisited","volume":"46","author":"Henderson","year":"2002","journal-title":"Surf. Sci. Rep."},{"issue":"2","key":"2026091510093931000_cit50","doi-asserted-by":"publisher","first-page":"1466","DOI":"10.1039\/C6CP07516A","article-title":"Water Aggregation\nand Dissociation on the ZnO(101\u03050)\nSurface","volume":"19","author":"Kenmoe","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"5","key":"2026091510093931000_cit51","doi-asserted-by":"publisher","first-page":"4593","DOI":"10.1021\/acscatal.8b04873","article-title":"ZnO As an Active and Selective Catalyst\nfor Electrochemical Water Oxidation to Hydrogen Peroxide","volume":"9","author":"Kelly","year":"2019","journal-title":"ACS Catal."},{"issue":"1","key":"2026091510093931000_cit52","doi-asserted-by":"publisher","first-page":"4331","DOI":"10.1038\/s41467-021-24621-8","article-title":"The Active Sites of\nCu\u2013ZnO Catalysts for Water Gas Shift and\nCO Hydrogenation Reactions","volume":"12","author":"Zhang","year":"2021","journal-title":"Nat. Commun."},{"issue":"23","key":"2026091510093931000_cit53","doi-asserted-by":"publisher","first-page":"13532","DOI":"10.1039\/D0RA00478B","article-title":"Green and\nLow-Cost Synthesis of Zinc Oxide Nanoparticles\nand Their Application in Transistor-Based Carbon Monoxide Sensing","volume":"10","author":"Narayana","year":"2020","journal-title":"RSC Adv."},{"issue":"22","key":"2026091510093931000_cit54","doi-asserted-by":"publisher","first-page":"6752","DOI":"10.1021\/ja00542a014","article-title":"Photoelectron\nStudy of the Interaction of Carbon Monoxide with Zinc Oxide","volume":"102","author":"Gay","year":"1980","journal-title":"J. Am. Chem. Soc."},{"issue":"1","key":"2026091510093931000_cit55","doi-asserted-by":"publisher","first-page":"165","DOI":"10.1016\/0039-6028(77)90435-6","article-title":"Oxygen Interaction\nof Stoichiometric and Non-Stoichiometric ZnO Prismatic Surfaces","volume":"62","author":"Go\u0308pel","year":"1977","journal-title":"Surf. Sci."},{"key":"2026091510093931000_cit56","doi-asserted-by":"publisher","first-page":"247","DOI":"10.1016\/j.susc.2015.12.029","article-title":"IR-Spectroscopy\nof CO Adsorption on Mixed-Terminated\nZnO Surfaces","volume":"652","author":"Buchholz","year":"2016","journal-title":"Surf. Sci."},{"issue":"4","key":"2026091510093931000_cit57","doi-asserted-by":"publisher","first-page":"908","DOI":"10.1021\/jp102751t","article-title":"Activation of Carbon\nDioxide on ZnO Nanoparticles Studied by Vibrational Spectroscopy","volume":"115","author":"Noei","year":"2011","journal-title":"J. Phys. Chem. C"},{"issue":"4","key":"2026091510093931000_cit58","doi-asserted-by":"publisher","first-page":"043803","DOI":"10.1103\/PhysRevMaterials.8.043803","article-title":"High-Throughput\nHybrid-Functional DFT Calculations of Bandgaps and Formation Energies\nand Multifidelity Learning with Uncertainty Quantification","volume":"8","author":"Liu","year":"2024","journal-title":"Phys. Rev. Mater."},{"issue":"42","key":"2026091510093931000_cit59","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202310525","article-title":"Photocatalytic Oxidative\nCoupling\nof Methane over Au1 Ag Single-Atom Alloy Modified ZnO with\nOxygen and Water Vapor: Synergy of Gold and Silver","volume":"62","author":"Wang","year":"2023","journal-title":"Angew. Chem. Int. Ed."},{"key":"2026091510093931000_cit60","volume-title":"Infrared and Raman Spectra\nof Inorganic and Coordination Compounds, Part B: applications in Coordination,\nOrganometallic, and Bioinorganic Chemistry","author":"Nakamoto","year":"2009"},{"issue":"5","key":"2026091510093931000_cit61","doi-asserted-by":"publisher","first-page":"471","DOI":"10.1021\/j100546a010","article-title":"Infrared Spectra of\nAmmonia Adsorbed\non Zinc Oxide","volume":"80","author":"Morimoto","year":"1976","journal-title":"J. Phys. Chem."},{"key":"2026091510093931000_cit62","doi-asserted-by":"publisher","first-page":"540","DOI":"10.1016\/j.matchemphys.2018.04.101","article-title":"Understanding\nAmmonia Adsorption and Charge Transfer Process on ZnO Using Experimental\nand DFT Approach","volume":"214","author":"Nancy Anna Anasthasiya","year":"2018","journal-title":"Mater. Chem. Phys."}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.6c02739","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/36\/53843\/68127520\/acsomega.6c02739.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/acsodf\/article-pdf\/11\/36\/53843\/68127520\/acsomega.6c02739.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T14:50:24Z","timestamp":1789483824000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/acsodf\/article\/11\/36\/53843\/5398087\/Adsorption-and-Dissociation-Energy-Barriers-of-H2O"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,1]]},"references-count":62,"journal-issue":{"issue":"36","published-online":{"date-parts":[[2026,9,1]]},"published-print":{"date-parts":[[2026,9,15]]}},"URL":"https:\/\/doi.org\/10.1021\/acsomega.6c02739","relation":{},"ISSN":["2470-1343"],"issn-type":[{"value":"2470-1343","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,1]]}}}