| Texto completo | |
| 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. 8-pg., 2017-02-28. |
| 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 |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |