Mail-order metal-organic frameworks (MOFs): Designing isoreticular MOF-5 analogues comprising commercially available organic molecules
Journal
Journal of Physical Chemistry C
Journal Volume
117
Journal Issue
23
Pages
12159-12167
Date Issued
2013
Author(s)
Abstract
Metal-organic frameworks (MOFs), a class of porous materials, are of particular interest in gas storage and separation applications due largely to their high internal surface areas and tunable structures. MOF-5 is perhaps the archetypal MOF; in particular, many isoreticular analogues of MOF-5 have been synthesized, comprising alternative dicarboxylic acid ligands. In this contribution we introduce a new set of hypothesized MOF-5 analogues, constructed from commercially available organic molecules. We describe our automated procedure for hypothetical MOF design, comprising selection of appropriate ligands, construction of 3D structure models, and structure relaxation methods. 116 MOF-5 analogues were designed and characterized in terms of geometric properties and simulated methane uptake at conditions relevant to vehicular storage applications. A strength of the presented approach is that all of the hypothesized MOFs are designed to be synthesizable utilizing ligands purchasable online. ? 2013 American Chemical Society.
Subjects
3D Structure
Automated procedures
Dicarboxylic acid
Geometric properties
Internal surface area
Metalorganic frameworks (MOFs)
Organic molecules
Structure relaxation
Crystalline materials
Ligands
Methane
Molecules
Porous materials
Java programming language
Type
journal article