Does Water Play a Crucial Role in the Growth of ZnO Nanoclusters in ZnO/Cu Catalyst?

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dc.contributor.authorDastider, Saptarshi Ghosh
dc.contributor.authorPanigrahi, Abhishek Ramachandra
dc.contributor.authorBanerjee, Arup
dc.contributor.authorHaldar, Krishna Kanta
dc.contributor.authorFortunelli, Alessandro
dc.contributor.authorMondal, Krishnakanta
dc.date.accessioned2024-01-21T10:33:08Z
dc.date.accessioned2024-08-13T11:16:20Z
dc.date.available2024-01-21T10:33:08Z
dc.date.available2024-08-13T11:16:20Z
dc.date.issued2023-05-04T00:00:00
dc.description.abstractThe catalytically active configuration of ZnO/Cu in the commercial ZnO/Cu/Al2O3 catalyst for methanol synthesis from CO2 is still not clear. In this study, we employ density functional theory based methods to shed light on the structure and stoichiometry of ZnO clusters both free in the gas phase and also deposited on the Cu(111) surface under methanol synthesis conditions. Specifically, we investigate the structural evolution of ZnO clusters in the presence of hydrogen and water. We find that the stability of ZnO clusters increases with the concentration of water until the ratio of Zn and OH in the clusters reaches 1:2, with a morphological transition from planar to 3D configurations for clusters containing more than 4 Zn atoms. These clusters exhibit weak interaction with CO2, and water is predicted to block the active center. The Cu(111) surface plays an important role in enhancing the adsorption of CO2 on the ZnO/Cu(111) systems. We infer that ZnO nanostructures covered with OH species may be the morphology of the ZnO during the methanol synthesis from the hydrogenation of CO2 on the industrial catalyst. � 2023 American Chemical Society.en_US
dc.identifier.doi10.1021/acs.jpcc.3c00471
dc.identifier.issn19327447
dc.identifier.urihttp://10.2.3.109/handle/32116/3275
dc.identifier.urlhttps://pubs.acs.org/doi/10.1021/acs.jpcc.3c00471
dc.language.isoen_USen_US
dc.publisherAmerican Chemical Societyen_US
dc.subjectAluminum compoundsen_US
dc.subjectCarbon dioxideen_US
dc.subjectCatalystsen_US
dc.subjectCopperen_US
dc.subjectCopper compoundsen_US
dc.subjectDensity functional theoryen_US
dc.subjectII-VI semiconductorsen_US
dc.subjectMethanolen_US
dc.subjectMorphologyen_US
dc.subjectSynthesis gas manufactureen_US
dc.subjectZincen_US
dc.subjectCu catalysten_US
dc.subjectCu catalystsen_US
dc.subjectCu-catalystsen_US
dc.subjectDensity-functional-theoryen_US
dc.subjectGas-phasesen_US
dc.subjectMethanol synthesisen_US
dc.subjectMorphological transitionsen_US
dc.subjectStructural evolutionen_US
dc.subjectSynthesis conditionsen_US
dc.subject]+ catalysten_US
dc.subjectZinc oxideen_US
dc.titleDoes Water Play a Crucial Role in the Growth of ZnO Nanoclusters in ZnO/Cu Catalyst?en_US
dc.title.journalJournal of Physical Chemistry Cen_US
dc.typeArticleen_US
dc.type.accesstypeClosed Accessen_US

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