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dc.contributor.CRUESPUNIVERSIDADE DE ESTADUAL DE CAMPINASpt_BR
dc.contributor.authoremailfpaesani@ucsd.edu; guillaume.maurin@univ-montp2.frpt_BR
dc.typeArtigopt_BR
dc.titleComputational Exploration Of The Water Concentration Dependence Of The Proton Transport In The Porous Uio-66(zr)-(co2h)(2) Metal-organic Frameworken
dc.contributor.authorBorgespt_BR
dc.contributor.authorDaiane Damasceno; Seminopt_BR
dc.contributor.authorRocio; Devautour-Vinottpt_BR
dc.contributor.authorSabine; Jobicpt_BR
dc.contributor.authorHerve; Paesanipt_BR
dc.contributor.authorFrancesco; Maurinpt_BR
dc.contributor.authorGuillaumept_BR
unicamp.author[Borges, Daiane Damasceno] Univ Estadual Campinas, Inst Phys Gleb Wataghin, BR-13083970 Campinas, SP, Brazilpt_BR
unicamp.author.external[Borges, Daiane Damascenopt_BR
unicamp.author.externalSemino, Rociopt_BR
unicamp.author.externalDevautour-Vinott, Sabinept_BR
unicamp.author.externalMaurin, Guillaume] Univ Montpellier, CNRS, ENSCM, UMR 5253,Inst Charles Gerhardt Montpellier, Pl E Bataillon, R-34095 Montpellier 05, Francept_BR
unicamp.author.external[Jobic, Herve] Univ Lyon, CNRS, Inst Recherches Catalyse & Environnement Lyon, 2 Av A Einstein, F-69626 Villeurbanne, Francept_BR
unicamp.author.external[Paesani, Francesco] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USApt_BR
dc.description.abstractThe UiO-66(Zr)-(CO2H)(2) metal-organic framework been recently revealed as a promising proton conducting material under humidification. Here, aMS-EVB3 molecular dynamics simulations are performed to reveal at the molecular level the structure, thermodynamics, and dynamics of the hydrated proton in three-dimensional (3D)-cages MOF as a function of the water loading. It is found that the most stable proton solvation structure corresponds to a H7O3+ cation and that a transition between this complex and a Zundel cation likely governs the proton transport in this MOF occurring via a Grotthuss-type mechanism. It is further shown that the formation of a H2O hydrogen-bonded bridge that connects the cages occurs only at high water concentration and this creates a path allowing the excess proton to jump from one cage to another. This leads to a faster self-diffusivity of proton at high water concentration, thereby supporting the increase of the proton conductivity with the water loading as experimentally evidenced.en
dc.relation.ispartofChemistry of Materialspt_BR
dc.publisherAmer Chemical Socpt_BR
dc.publisherWashingtonpt_BR
dc.date.issued2017pt_BR
dc.date.monthofcirculationfevpt_BR
dc.identifier.citationChemistry Of Materials. Amer Chemical Soc, v. 29, p. 1569 - 1576, 2017.pt_BR
dc.language.isoEnglishpt_BR
dc.description.volume29pt_BR
dc.description.issuenumber4pt_BR
dc.description.firstpage1569pt_BR
dc.description.lastpage1576pt_BR
dc.rightsfechadopt_BR
dc.sourceWOSpt_BR
dc.identifier.issn0897-4756pt_BR
dc.identifier.eissn1520-5002pt_BR
dc.identifier.wosidWOS:000395358600015pt_BR
dc.identifier.doi10.1021/acs.chemmater.6b04257pt_BR
dc.identifier.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.chemmater.6b04257pt_BR
dc.description.sponsorshipInstitut Universitaire de Francept_BR
dc.description.sponsorshipNational Science Foundation [DMR-1305101]pt_BR
dc.description.sponsorshipFAPESP [2015/14703-9]pt_BR
dc.description.sponsorship1Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)pt_BR
dc.date.available2017-11-13T13:58:02Z-
dc.date.accessioned2017-11-13T13:58:02Z-
dc.description.provenanceMade available in DSpace on 2017-11-13T13:58:02Z (GMT). No. of bitstreams: 1 000395358600015.pdf: 3632001 bytes, checksum: d46e2b8758871737538a652d590e503f (MD5) Previous issue date: 2017en
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/330177-
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