CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
نویسندگان
چکیده
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 quantummechanical calculations has been used to model adsorption isotherms within a MOF based on a parameterization scheme. Restricted Open-shell Møller-Plesset second-order perturbation theory (ROMP2) calculations have been performed to obtain interaction energy curves between a CO2 molecule and a cluster model of Fe2(dobdc). The force field parameters have been optimized and used in Monte Carlo simulations to obtain CO2 adsorption isotherms. The experimental loading of CO2 adsorbed within Fe2(dobdc) was reproduced quite accurately. This parameterization scheme could easily be utilized to predict isotherms of various guests inside this and other similar MOFs not yet synthesized.
منابع مشابه
Rational Design of a Low-Cost, High-Performance Metal–Organic Framework for Hydrogen Storage and Carbon Capture
We present the in silico design of a MOF-74 analogue, hereon known as M2(DHFUMA) [M = Mg, Fe, Co, Ni, Zn], with enhanced small-molecule adsorption properties over the original M2(DOBDC) series. Constructed from 2,3-dihydroxyfumarate (DHFUMA), an aliphatic ligand which is smaller than the aromatic 2,5-dioxidobenzene-1,4-dicarboxylate (DOBDC), the M2(DHFUMA) framework has a reduced channel diamet...
متن کاملSingle-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe2(dobdc).
The metal-organic framework Fe2(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate), often referred to as Fe-MOF-74, possesses many interesting properties such as a high selectivity in olefin/paraffin separations. This compound contains open-shell Fe(II) ions with open coordination sites which may have large single-ion magnetic anisotropies, as well as isotropic couplings between the near...
متن کاملQuantum mechanical investigation of 4-hydroxy phenyl azobenzene adsorption on the boron nitride nanotubes
In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...
متن کاملForce-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks.
We present a systematic and efficient methodology to derive accurate (nonpolarizable) force fields from periodic density functional theory (DFT) calculations for use in classical molecular simulations. The methodology requires reduced computation cost compared with other conventional ways. Moreover, the whole process is performed self-consistently in a fully periodic system. The force fields de...
متن کاملQuantum mechanical investigation of 4-hydroxy phenyl azobenzene adsorption on the boron nitride nanotubes
In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...
متن کامل