Can sulfur-containing molecules solvate/ionize HCl? Solid state solvation of HCl on/in methanethiol clusters/nanoparticles

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dc.authoridBALCI, Fatime Mine/0000-0002-4053-8521
dc.contributor.authorUras-Aytemiz, Nevin
dc.contributor.authorBalci, F. Mine
dc.contributor.authorDevlin, J. Paul
dc.date.accessioned2024-09-29T16:01:11Z
dc.date.available2024-09-29T16:01:11Z
dc.date.issued2019
dc.departmentKarabük Üniversitesien_US
dc.description.abstractSolvation of HCl at <100 K at the surface of nanoparticles of methanethiol, a sulfur derivative of methanol, was investigated by FTIR spectroscopy and on-the-fly molecular dynamics as implemented in the density functional code QUICKSTEP (which is part of the CP2K package). Some of the results have been further checked with MP2-level ab initio calculations. Unlike the HCl-CH3OH system that has been examined before, HCl on the surface or within methanethiol nanoparticles does not achieve an ionized form. Requirements for acid solvation/ionization are discussed in context with the results for methanol clusters. Published under license by AIP Publishing.en_US
dc.description.sponsorshipTUBITAK [TBAG-HD/46 (105T234)]; U.S. National Science Foundation [CHE-0 809 480]; COST Action [CA17120]en_US
dc.description.sponsorshipN.U.-A. thanks TUBITAK [Project No. TBAG-HD/46 (105T234)] for financial support, and J.P.D. acknowledges support from the U.S. National Science Foundation under Grant No. CHE-0 809 480. N.U.-A. and F.M.B. would like to acknowledge the contribution of the COST Action No. CA17120.en_US
dc.identifier.doi10.1063/1.5126029
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.issue19en_US
dc.identifier.pmid31757157en_US
dc.identifier.scopus2-s2.0-85075456287en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1063/1.5126029
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5571
dc.identifier.volume151en_US
dc.identifier.wosWOS:000504060200027en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherAip Publishingen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectPerturbation-Theory Approachen_US
dc.subjectCenter-Dot-Oen_US
dc.subjectHydrogen-Chlorideen_US
dc.subjectAb-Initioen_US
dc.subjectMethanol Clustersen_US
dc.subjectComplexesen_US
dc.subjectSurfaceen_US
dc.subjectBondsen_US
dc.subjectIonizationen_US
dc.subjectAdsorptionen_US
dc.titleCan sulfur-containing molecules solvate/ionize HCl? Solid state solvation of HCl on/in methanethiol clusters/nanoparticlesen_US
dc.typeArticleen_US

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