Affiliation:
1. Division of Chemistry Department of Physical and Material Sciences Faculty of Liberal Arts and Science Kasetsart University Kamphaeng Saen Campus Nakhon Pathom 73140 Thailand
2. Department of Biomedical Sciences and Biomedical Engineering Faculty of Medicine Prince of Songkla University Songkhla 90110 Thailand
3. Department of Materials Science and Engineering Vidyasirimedhi Institute of Science and Technology Rayong 21210 Thailand
Abstract
AbstractMetal‐organic framework‐808 (MOF‐808), functionalized with amino acids, is a promising class of materials for carbon dioxide (CO2) capture. In this study, we employed density functional theory calculations to investigate the mechanism of CO2 capture by glycine‐functionalized MOF‐808 (MOF‐808‐Gly). MOF‐808 was treated with one, two, three, or four glycine molecules to investigate the effect of glycine functionalization. It is proposed that the capture reaction proceeds in a single step involving proton transfer and C−N bond formation. With increasing glycine loading, the reaction barriers decreased, whereas the observed rate increased. When considering the substitution of different tetravalent metal centers (Zr and Hf) on the MOF‐808 node, it is found that substituting these tetravalent metal centers does not affect the capture activity. The capture reaction under humid conditions was also studied by introducing explicit and implicit amounts of water. The presence of a water molecule led to reduced barriers and more stable capture product formation, indicating the enhanced performance of MOF‐808‐Gly in CO2 capture.