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Type: Artigo
Title: Computational exploration of the water concentration dependence of the proton transport in the porous UiO-66(Zr)-(CO2H)(2) metal-organic framework
Author: Borges, D. D.
Semino, R.
Devautour-Vinott, S.
Jobic, H.
Paesani, F.
Maurin, G.
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.
Subject: Ligação de hidrogênio
Dinâmica molecular
Compostos organometálicos
Country: Estados Unidos
Editor: American Chemical Society
Citation: Chemistry Of Materials. Amer Chemical Soc, v. 29, p. 1569 - 1576, 2017.
Rights: fechado
Identifier DOI: 10.1021/acs.chemmater.6b04257
Date Issue: 2017
Appears in Collections:IFGW - Artigos e Outros Documentos

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