Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

作者：Lee Jason S; Vlaisavljevich Bess; Britt David K; Brown Craig M; Haranczyk Maciej; Neaton Jeffrey B; Smit Berend; Long Jeffrey R; Queen Wendy L^*

来源：Advanced Materials, 2015, 27(38): 5785-5796.

DOI：10.1002/adma.201500966

• metal-organic frameworks
• density functional theory
• gas adsorption
• porous
• in situ characterization

Metal-organic frameworks (MOFs) have gained much attention as next-generation porous media for various applications, especially gas separation/storage, and catalysis. New MOFs are regularly reported; however, to develop better materials in a timely manner for specific applications, the interactions between guest molecules and the internal surface of the framework must first be understood. A combined experimental and theoretical approach is presented, which proves essential for the elucidation of small-molecule interactions in a model MOF system known as M-2(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, or Zn), a material whose adsorption properties can be readily tuned via chemical substitution. It is additionally shown that the study of extensive families like this one can provide a platform to test the efficacy and accuracy of developing computational methodologies in slightly varying chemical environments, a task that is necessary for their evolution into viable, robust tools for screening large numbers of materials.

• 出版日期2015-10-14