Computational evaluation of Ni-MOF-74 for the industrial separation of CO2

Abstract

The exponential increase in energy consumption caused by population growth and industrial development has led to an increase in CO2 emissions. Therefore, CO2 has become the main greenhouse gas, which has raised a great concern in society. Reduction or elimination of these emissions can be carried out by adsorbent materials capable of selectively capturing this compound at the main source. One of these promising materials are the metal organic frameworks (MOF). This project is based on the study of one of these MOF, specifically the Ni-MOF-74, for the separation of CO2 in industrial mixtures, such as post-combustion, biogas and syngas mixtures. In addition, the effect of SO2 impurities in the post-combustion mixture has been studied, since it is a competitor compound in adsorption process. Finally, the most suitable process and its optimum operating conditions has been selected for each mixture. To develop this work, computational simulations have been carried out with the Grand Canonical Monte Carlo method (GCCM), which allows to obtain adsorption isotherms and isobars by means of validated force fields.