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|Title:||Computational Exploration Of The Water Concentration Dependence Of The Proton Transport In The Porous Uio-66(zr)-(co2h)(2) Metal-organic Framework|
Daiane Damasceno; Semino
|Abstract:||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.|
|Editor:||Amer Chemical Soc|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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