Abstract
In order to explore whether the organometallic framework MOF-74 can be used as an excellent solid adsorbent to separate H2 in H2/He mixture and achieve the purpose of purifying He, the adsorption performance and adsorption mechanism of H2, He and H2/He mixture on M-MOF-74 (M=Mg, Co, Ni, Cu, Zn) were studied by molecular simulation. The results show that the selectivity of pure H2 to pure He on Ni-MOF-74 is 6.58 under the conditions of 1 bar pressure and 25 °C. The amount of H2 adsorbed on Mg-MOF-74 is the largest (0.19 mmol·cm-3) in the same condition, which is 6.46 times of He. When the concentration of the H2/He mixture was changed, it had no great effect on its adsorption separation factor on M-MOF-74, indicating that the concentration change would not affect the ability of the adsorption sites on M-MOF-74 to accommodate H2 and He. The adsorption site and adsorption heat analysis showed that the metal ion unsaturated sites on MOF-74 could significantly enhance its adsorption capacity for H2. The results provide a theoretical basis for judging whether M-MOF-74 has the potential to separate H2/He mixtures and quantitatively analyzing the contribution of metal unsaturated sites of MOFs to the separation of H2/He mixtures.
| Translated title of the contribution | Molecular simulation study on adsorption and separation of H2/He mixtures by M-MOF-74 |
|---|---|
| Original language | Chinese (Traditional) |
| Pages (from-to) | 4507-4517 |
| Number of pages | 11 |
| Journal | Huagong Xuebao/CIESC Journal |
| Volume | 73 |
| Issue number | 10 |
| DOIs | |
| Publication status | Published - 5 Oct 2022 |