IONIC LIQUID-CO2 BONDING ENERGY SIMULATION USING DENSITY FUNCTIONAL THEORY AS A BASIS FOR METAL ORGANIC FRAMEWORK/IONIC LIQUID-BASED CO2 SEPARATION TECHNOLOGY DEVELOPMENT

• Main Author: David, Michael
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/65500
• Institution: Institut Teknologi Bandung

The utilization of fossil energy around the world encourages the emergence of greenhouse gas emissions, especially CO2 gas which has an impact on global climate change. To overcome the problem of global warming that occurs in the world, law enforcement efforts were made through the Paris Climate Conference (COP21) 2015 with the main point of keeping the earth's temperature threshold below 2 oC and trying to reduce it to 1.5 oC above the earth's temperature in the pre-industrial era. Effective reduction of CO2 emissions can be done by separating CO2 by utilizing metal-organic framework/ionic liquid (MOF/IL)-based technology which has advantages in the form of mechanical strength and mass-transport limitations compared to alternatives that have been developed. The initial development of the technology was carried out with the study of IL through its bond strength with CO2. The purpose of this study is to evaluate the bond strength between IL and CO2 in several different types of IL on their solubility in the development of MOF/IL as a CO2 gas separation technology. This study is conducted through the optimization of IL and CO2 structures, IL bonding energy calculation, IL-CO2 bonding energy calculation, and ILCO2 complexation energy calculation using density functional theory (DFT) method in Gaussian 09W and GaussView 5.0 software. From this study, it can be concluded that the solubility of CO2 in IL is highly affected by the IL-CO2 bonding energy or the IL stability, that is highly dependent of conformer structure presence in cation and anion molecules constructing the IL and the size of the molecules constructing the IL itself, especially the size of anion molecule. Generally, type of IL that possess high CO2 solubillity is the IL that has a relatively big anion molecule and containing conformer structure either in one of the molecules constructing the IL, namely the cation and anion molecules, or in both of the molecules.