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Title: Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs

Theoretical studies on the experimental feasibility of hypothetical Zeolitic Imidazolate Frameworks (ZIFs) have focused so far on relative energy of various polymorphs by energy minimization at the quantum chemical level. We present here a systematic study of stability of 18 ZIFs as a function of temperature and pressure by molecular dynamics simulations. This approach allows us to better understand the limited stability of some experimental structures upon solvent or guest removal. We also find that many of the hypothetical ZIFs proposed in the literature are not stable at room temperature. Mechanical and thermal stability criteria thus need to be considered for the prediction of new MOF structures. Finally, we predict a variety of thermal expansion behavior for ZIFs as a function of framework topology, with some materials showing large negative volume thermal expansion.
Authors:
; ;  [1] ;  [2]
  1. PSL Research University, Chimie ParisTech – CNRS, Institut de Recherche de Chimie Paris, 75005 Paris (France)
  2. École Normale Supérieure, PSL Research University, Département de Chimie, Sorbonne Universités – UPMC Univ Paris 06, CNRS UMR 8640 PASTEUR, 24 rue Lhomond, 75005 Paris (France)
Publication Date:
OSTI Identifier:
22415229
Resource Type:
Journal Article
Resource Relation:
Journal Name: APL materials; Journal Volume: 2; Journal Issue: 12; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; COMPUTERIZED SIMULATION; IMIDAZOLES; MOLECULAR DYNAMICS METHOD; PHASE STABILITY; PHASE STUDIES; PRESSURE DEPENDENCE; SOLVENTS; TEMPERATURE DEPENDENCE; TEMPERATURE RANGE 0273-0400 K; THERMAL EXPANSION; ZEOLITES