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dc.contributor.authorSanvito, Stefano
dc.contributor.authorSaleh, Gabriele
dc.contributor.authorXu, Chen
dc.date.accessioned2020-02-14T15:14:18Z
dc.date.available2020-02-14T15:14:18Z
dc.date.issued2019
dc.date.submitted2019en
dc.identifier.citationSaleh, G., Xu, C. & Sanvito, S., Silver Tarnishing Mechanism Revealed by Molecular Dynamics Simulations, Angewandte Chemie, 131, 18, 2019, 6078--6082en
dc.identifier.otherY
dc.identifier.urihttps://onlinelibrary.wiley.com/doi/full/10.1002/anie.201901630
dc.identifier.urihttp://hdl.handle.net/2262/91534
dc.descriptionPUBLISHEDen
dc.description.abstractThe mechanism of silver-oxygen and silver-sulphur reactions is revealed by means of molecular dynamics simulations, performed with reactive force fields purposely built and extensively tested against quantum chemical results. Different reaction mechanisms and rates for Ag-O and Ag-S emerge. This study solves the long-lasting question as to why silver exposed to the environment is strongly vulnerable to sulphur corrosion (tarnishing) but hardly reacts with O2, despite thermodynamics predicts both oxide and sulphide to form. The reliability of the simulations results is confirmed by the agreement with a multitude of experimental results from literature.en
dc.format.extent6078--6082en
dc.language.isoenen
dc.relation.ispartofseriesAngewandte Chemie;
dc.relation.ispartofseries131;
dc.relation.ispartofseries18;
dc.rightsYen
dc.subjectCorrosionen
dc.subjectMolecular dynamicsen
dc.subjectReaction mechanismsen
dc.subjectReactive force fieldsen
dc.subjectSilveren
dc.titleSilver Tarnishing Mechanism Revealed by Molecular Dynamics Simulationsen
dc.typeJournal Articleen
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/sanvitos
dc.identifier.rssinternalid211685
dc.identifier.doihttps://doi.org/10.1002/anie.201901630
dc.rights.ecaccessrightsopenAccess
dc.identifier.orcid_id0000-0002-0291-715X


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