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Probing the SO2Adsorption Mechanism in Hofmann Clathrates via Inelastic Neutron Scattering and Density Functional Theory Calculations

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dc.contributor.affiliation"Institut Laue Langevin, 71 Avenue des Martyrs, CS 20156, Grenoble, 38042, France"," Univ. Grenoble Alpes, SIMaP, Grenoble-INP, CNRS, Grenoble, 38042, France"," IMDEA Nanociencia, Ciudad Universitaria de Cantoblanco, Faraday 9, Madrid, 28049, Spain"," Departamento de Química Inorgánica, Insituto de Ciencia Molecular (ICMol), Universidad de Valencia, Paterna, 46980, Spain"en
dc.contributor.affiliation000000041762408X
dc.contributor.authorFernández-Blanco A.
dc.contributor.authorPiñeiro-López L.
dc.contributor.authorJiménez-Ruiz M.
dc.contributor.authorRols S.
dc.contributor.authorReal J.A.
dc.contributor.authorRodríguez-Velamazán J.A.
dc.contributor.authorPoloni R.
dc.date.accessioned2022-06-06T10:08:01Z
dc.date.available2022-06-06T10:08:01Z
dc.date.issued2022
dc.identifier.doi10.1021/acs.jpcc.2c01030
dc.identifier.urihttp://hdl.handle.net/20.500.12614/2857
dc.journal.titleJournal of Physical Chemistry C
dc.language.isoen
dc.relation.projectIDTEMPThis work benefited from the support of the project ANR-15-CE06-0003-01 funded by the French National Agency for Research. Calculations were performed using resources granted by the GENCI under the CINES and TGCC Grant Numbers A0020907211 and A0110907211. Additionally, the Froggy and Dahu platform of the CIMENT infrastructure, which is supported by the Rhone-Alpes region (GRANT CPER07 13 CIRA) and the Equip@Meso project, was employed for the calculations. The authors thank the ILL for the Ph.D. contract of Á.F.-B. and for the beamtime allocation under experiment numbers 7-02-108, 7-05-513, and 7-05-430 (doi.ill.fr/10.5291/ILL-DATA.7-05-430). J.A.R. acknowledges resources from Grant PID2019-106147GB-I00 funded by MCIN/AEI/10.13039/501100011033.
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/*
dc.titleProbing the SO2Adsorption Mechanism in Hofmann Clathrates via Inelastic Neutron Scattering and Density Functional Theory Calculations
dc.typeresearch article
dspace.entity.typePublication

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