Screening of gallate-based metal-organic frameworks for single-component CO₂ and CH₄ gas

¹ Carbon Dioxide (CO 2) Research Centre, Universiti Teknologi PETRONAS, Perak, Malaysia
² Centre of Research in Ionic Liquids, Universiti Teknologi PETRONAS, Perak, Malaysia

^* Corresponding author: author@e-mail.org

Abstract

Adsorption using porous adsorbents is widely applied in carbon dioxide (CO₂) capture due to its potential energy saving with low operating cost. Metal-organic frameworks (MOFs) are preferable over conventional adsorbents as MOFs have tunable structure properties. Organic linkers from phytochemical-based give a new idea in forming MOFs. Gallic acid is classified under phytochemicals can act as an alternative organic linker in a new family of hybrid framework materials due to low cost, low toxicity, easy availability and naturally abundant. Due to unique property of MOFs that can be tailored, screening using systematic tool is very important. Molecular modeling is proven to play a crucial role in providing an estimation on adsorption capacity, selectivity and adsorbent selection. Grand Canonical Monte Carlo (GCMC) method via Sorption module in Material Studio was performed to compute loading curves of CO₂ and methane (CH₄) in MOFs. Based on the simulation results, it shows that gallate-based MOFs can be a new promising adsorbent in CO₂ capture as the predicted CO₂ loading is significantly higher than CH₄. The highest predicted CO₂ adsorption capacity is achieved by Mg-gallate and the lowest is by Ag-gallate with 7.79 mmol/g and 6.35 mmol/g respectively. The applicability of gallic acid to act as an alternative linker is relevant for practical applications.