DFT investigation of the encapsulation potential of calix[4]arene towards methane (CH4).

Abstract

As a redoubtable pollutant, there has been a growing interest in finding a practical way for methane (CH4) adsorption. In this concept the most urgent needs nowadays is to develop new chemical materials for environmental purification able to adsorb pollutants like methane effectively. The aim of this study was to test the effectiveness of calix[4]arene to capture and store CH4 and to demonstrate their high selectivity toward this gas by computational means. We performed a computational study based on the interaction of CH4 molecules with calix[4]arene by using the functional B97-3c implemented in ORCA 4.0. We defined first the adsorption energy of the studied molecule on calix[4]arene, the adsorption energy noted Eads was calculated. Based on the results (the value of adsorption energy obtained), calix [4]arene materials shows remarkable CH4-adsorption selectivity.