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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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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Borges, Daiane Damasceno ; Semino, Rocio ; Devautour-Vinott, Sabine ; Jobic, Herve ; Paesani, Francesco ; Maurin, Guillaume
Total Authors: 6
Document type: Journal article
Source: Chemistry of Materials; v. 29, n. 4, p. 1569-1576, FEB 28 2017.
Web of Science Citations: 14

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)

FAPESP's process: 15/14703-9 - Theoretical study on the structural and mechanical properties of MOFs (metal-organic frameworks)
Grantee:Daiane Damasceno Borges
Support type: Scholarships in Brazil - Post-Doctorate