Computational screening for 3-dimensional core-shell metal-organic frameworks@covalent-organic frameworks

Abstract

While Covalent-organic frameworks (COFs) have regarded as candidates for specific applications, the synthesizing issues of COFs with single crystallinity remain a challenge for especially 3-dimensional COFs. Herein, we have developed a screening algorithm with rational design that MOFs are utilized as substrates in order to hetero-epitaxial growth for 3D COF using computational simulation. The algorithm with bottom-up approach can predict the interface of MOF@COF at the atomic/molecular level in order to make 3D COFs the higher crystallinity. The algorithm have two main steps. The first step is super-lattices matching between distinct Miller planes of MOFs and (001) Miller plane of COFs considering the translational and rotational motion. The second step identifies the boning at the interface between MOFs and COFs. Consequently, 44 pairs of MOF@COF resulted from the algorithm can be candidates for hetero-epitaxial growth of 3-dimensional COFs on the surface of MOFs as substrates.