Speaker
Description
MOF-508 with Zn as the metal is a good candidate for CO$_2$ adsorption.$^{[1]}$ This seemingly non-porous material, without obvious pores in the as-synthesized form, shows a flexible response to CO$_2$ pressure. To utilize this material for other applications, such as gas separation, storage and catalysis, a deeper insight is required into the underlying mechanism driving the dynamic response.$^{[2]}$ This mechanism is investigated computationally on the CHPC using the Sorption module in Materials Studio to predict the adsorption location of CO$_2$ in the framework with different 3d metals. The electronic structures before and after the adsorption are determined using the CASTEP module to identify interactions that guide the adsorption process. Understanding interactions that are present or absent when the metal is changed could reveal potential applications in gas separation, storage and catalysis.
[1] G. Kumari, N. R. Patil, V. S. Bhadram, R. Haldar, S. Bonakala, T. K. Maji, C. Narayana, J. Raman Spectrosc. 2016, 47, 149-155.
[2] B. Chen, C. Liang, J. Yang, D. S. Contreras, Y. L. Clancy, E. B. Lobkovsky, O. M. Yaghi, S. Dai, Angew. Chem. Int. Ed. 2006, 45, 1390-1393.
