"Gauging van der Waals interactions in aqueous solutions of 2D MOFs: wh" by Mohammad R. Momeni, Zeyu Zhang et al.
 

Gauging van der Waals interactions in aqueous solutions of 2D MOFs: when water likes organic linkers more than open-metal sites

Document Type

Article

Publication Date

1-28-2021

Abstract

Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfacedvs.confined water adsorbed in hexagonal 1D channels of the 2D layered electrically conductive Cu3(HHTP)2and Cu3(HTTP)2metal-organic frameworks (HHTP = 2,3,6,7,10,11-hexahydroxytriphenylene and HTTP = 2,3,6,7,10,11-hexathiotriphenylene). Comparing water adsorption in bulkvs.slab models of the studied 2D MOFs shows that water is preferentially adsorbed on the framework wallsviaforming hydrogen bonds to the organic linkers rather than by coordinating to the coordinatively unsaturated open-Cu2+sites. Theory predicts that in Cu3(HTTP)2the van der Waals interactions are stronger which helps the MOF maintain its layered morphology with allowing very little water molecules to diffuse into the interlayer space. Data presented in this work are general and helpful in implementing new strategies for preserving the integrity as well as electrical conductivity of porous materials in aqueous solutions.

Identifier

85100573515 (Scopus)

Publication Title

Physical Chemistry Chemical Physics

External Full Text Location

https://doi.org/10.1039/d0cp05923d

ISSN

14639076

PubMed ID

33491712

First Page

3135

Last Page

3143

Issue

4

Volume

23

Grant

CHE200007

Fund Ref

National Science Foundation

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