Enhancement of formic acid production from carbon dioxide hydrogenation using metal-organic frameworks: Monte Carlo simulation study

Formic acid production from CO2 allows the reduction of carbon dioxide emissions while synthesizing a product with wide range applications. hydrogenation is challenging due to cost transition metal catalysts and toxicity elements. In this work, thermodynamic confinement effects metal–organic framework UiO-66 on formic were studied by force field-based molecular simulations. The frameworks Cu-BTC, IRMOF-1 compared, assess impact different pore size centers HCOOH. Monte Carlo simulations in grand-canonical ensemble performed frameworks, using gas phase mole fractions CO2, H2, HCOOH at chemical equilibrium, obtained Continuous Fractional Component Reaction Ensemble. adsorption isobars components computed 298.15 – 800 K, 1 60 bar. enhancement preferential was calculated for all conditions. UiO-66, affect reaction, shifting thermodynamical equilibrium toward formation. prevailing factor type center framework. effect Cu-BTC turns out exceed caused IRMOF-1. resulting fraction increased ca. 2000 times compared can be considered as an alternative improve elimination high-cost temperature elevation, downstream processing methods, comparable final concentration reported concentrations formate catalysts.