| 초록 |
Methane is the most stable saturated hydrocarbon molecule, which is abundantly provided from the shale gas, and can be used in many chemical industries. Various studies are being conducted to synthesize more valuable chemicals by using CH4 as the one of the cheap C1 building blocks. Among them, CH4 chlorination is the energy-efficient CH4 utilization process that can obtain various useful chlorinated compounds. Apparently, there are two possible mechanisms in the CH4 chlorination: one is the radical mechanism and the other is electrophilic mechanism. Compared to the electrophilic pathway, radical pathway occurs explosively and is difficult to control. In this study, we theoretically investigate how to promote electrophilic reaction pathway using the zeolites with transition metal ion-exchanged forms, using Gaussian program at the b3lyp level of function. The adsorption energy, density of states, and energy level between the exchanged metal ion in porous material and the reactant were calculated. Details will be discussed in the poster presentation. |
