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dc.contributor.CRUESPUNIVERSIDADE DE ESTADUAL DE CAMPINASpt_BR; guillaume.maurin@univ-montp2.frpt_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.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[Borges, Daiane Damasceno] Univ Estadual Campinas, Inst Phys Gleb Wataghin, BR-13083970 Campinas, SP, Brazilpt_BR[Borges, Daiane Damascenopt_BR, Rociopt_BR, Sabinept_BR, Guillaume] Univ Montpellier, CNRS, ENSCM, UMR 5253,Inst Charles Gerhardt Montpellier, Pl E Bataillon, R-34095 Montpellier 05, Francept_BR[Jobic, Herve] Univ Lyon, CNRS, Inst Recherches Catalyse & Environnement Lyon, 2 Av A Einstein, F-69626 Villeurbanne, Francept_BR[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.identifier.citationChemistry Of Materials. Amer Chemical Soc, v. 29, p. 1569 - 1576, 2017.pt_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
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