Title: Ab Initio Calculation of Thermodynamic Functions for CO2 Adsorption in Metal-Organic Frameworks: Entropic Effects of Lateral Interactions

Authors: Kaido Sillar, Ivar Koppel

Corresponding Author: Kaido Sillar

Contact Information:
Institute of Chemistry
University of Tartu
Ravila 14a
Tartu, 50411
Estonia
Email: kaido.sillar@ut.ee

This dataset includes structure files used in the article “Ab Initio Calculation of Thermodynamic Functions for CO2 Adsorption in Metal-Organic Frameworks: Entropic Effects of Lateral Interactions” published in The Journal of Physical Chemistry C (https://pubs.acs.org/doi/10.1021/acs.jpcc.3c02234).

The studied metal-organic framework (MOF) is Mg2(dobdc) (dobdc4- = 2,5-dioxido-1,4-benzenedicarboxylate), which is the magnesium member of isostructural series of MOFs also known as CPO-27-Mg and Mg-MOF-74. All structures are optimized under periodic boundary conditions with PBE0-D3/TZV2P.

Files:
1. CPO-27-Mg_Empty_112cell_pbe0-d3.cif		Empty framework of the MOF, conventional unit cell doubled in the c-direction.
2. cpo-27-mg_1-CO2_112cell_pbe0-d3.cif		Conventional unit cell doubled in the c-direction with one CO2 molecule at Mg2+ site. Model for isolated sites.
3. cpo-27-mg_6-CO2_112cell_pbe0-d3.cif		Conventional unit cell doubled in the c-direction with six CO2 molecule at six neighboring Mg2+ sites.
4. cpo-27-mg_1-CO2_6B.xyz			The 6B model system cut out from the periodic structure and used for the wave function correction and CCSD(T) correction.


This work has been supported by the Estonian Research Council grants PUT1541 and PRG300, the EU through the European Regional Development Fund under project TK141 (2014-2020.4.01.15-0011), and COST Action CA21101 (COSY). The calculations were carried out using the facilities of the High Performance Computing Center of the University of Tartu and LUMI supercomputer of EuroHPC JU.

License: Attribution-NonCommercial 4.0 International, more information at http://creativecommons.org/licenses/by-nc/4.0/