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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Computational Exploration of the Water Concentration Dependence of the Proton Transport in the Porous UiO-66(Zr)-(CO2H)(2) Metal-Organic Framework

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Autor(es):
Borges, Daiane Damasceno ; Semino, Rocio ; Devautour-Vinott, Sabine ; Jobic, Herve ; Paesani, Francesco ; Maurin, Guillaume
Número total de Autores: 6
Tipo de documento: Artigo Científico
Fonte: Chemistry of Materials; v. 29, n. 4, p. 1569-1576, FEB 28 2017.
Citações Web of Science: 14
Resumo

The 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. (AU)

Processo FAPESP: 15/14703-9 - Investigação teórica de propriedades estruturais e mecânicas de MOFs (metal-organic frameworks)
Beneficiário:Daiane Damasceno Borges
Linha de fomento: Bolsas no Brasil - Pós-Doutorado