CO2 adsorption in Fe2(dobdc): A classical force field parameterized from quantum mechanical calculations
Journal
Journal of Physical Chemistry C
Journal Volume
118
Journal Issue
23
Pages
12230-12240
Date Issued
2014
Author(s)
Borycz J.
Lin L.-C.
Bloch E.D.
Kim J.
Dzubak A.L.
Maurice R.
Semrouni D.
Lee K.
Smit B.
Gagliardi L.
Abstract
Carbon dioxide adsorption isotherms have been computed for the metal-organic framework (MOF) Fe2(dobdc), where dobdc4- = 2,5-dioxido-1,4-benzenedicarboxylate. A force field derived from quantum mechanical calculations has been used to model adsorption isotherms within a MOF. Restricted open-shell M?ller-Plesset second-order perturbation theory (ROMP2) calculations have been performed to obtain interaction energy curves between a CO2 molecule and a cluster model of Fe 2(dobdc). The force field parameters have been optimized to best reproduced these curves and used in Monte Carlo simulations to obtain CO 2 adsorption isotherms. The experimental loading of CO2 adsorbed within Fe2(dobdc) was reproduced quite accurately. This parametrization scheme could easily be utilized to predict isotherms of various guests inside this and other similar MOFs not yet synthesized. ? 2014 American Chemical Society.
Subjects
Adsorption isotherms
Crystalline materials
Curve fitting
Java programming language
Monte Carlo methods
Carbon dioxide adsorption
Classical force fields
Force field parameters
Interaction energies
Metal organic framework
Parametrizations
Quantum-mechanical calculation
Second order perturbation theory
Carbon dioxide
SDGs
Type
journal article