| 초록 |
Recently, MIL-100(Cr) has been discovered as an effective adsorbent for separation between methane and dinitrogen showing nitrogen uptake higher than that of methane’s. The key making MIL-100 such a fine nitrogen selective adsorbent lies in its ability to form pi back-bonding between unoccupied metal in the chromium trimesate and nitrogen. Based on this fact, we screened over 50 thousand chromium trimer-based MOFs including both experimentally synthesized and in-silico built. In addition to the separation performance, screening has been performed regarding various aspects such as energy stability and synthesis possibility. As a result, MIL-100 was indeed the best performer among experimental structures. However, we could find in-silico structures outperforming MIL-100 and this can be explained from more active sites for pi back-bonding while retaining similar metal environments. Our work has provided a relatively simple but still reasonable method to screen for adsorbent in the separation process and is expected to be used not only in N2/CH4 but various separation fields using metal-organic framework. |
