Flexible metal-organic frameworks are a fascinating subfamily of porous crystalline materials. The unique structural flexibility related to pore opening/closing makes them promising candidates for many gas storage and separation applications. Theoretical calculations play a vital role in understanding these materials. Theoretical findings, combined with experimental results, would not only provide us highly valuable mechanistic insights on gas storage and separation in these materials, but also help us to rationally develop the next generation of flexible materials.

References

H. Yang, et al. "Visualizing structural transformation and guest binding in a flexible metal-organic framework under high pressure and room temperature", ACS Cent. Sci., 4, 1194–1200 (2018).

R.-B. Lin, et al. "Optimized separation of acetylene from carbon dioxide and ethylene in a nanoporous material", J. Am. Chem. Soc., 139, 8022–8028 (2017).

W.-Y. Pei, et al. "Versatile assembly of metal-coordinated calix[4]resorcinarene cavitands and cages through ancillary linker tuning", J. Am. Chem. Soc., 139, 7648–7656 (2017).

key words

Porous materials; Metal organic frameworks; Gas adsorption; Gas storage; Gas separation; First-principles calculations; Density functional theory

Citizenship:  Open to U.S. citizens

Level:  Open to Postdoctoral applicants