期刊
ADVANCED MATERIALS
卷 27, 期 38, 页码 5785-5796出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adma.201500966
关键词
metal-organic frameworks; density functional theory; gas adsorption; porous; in situ characterization
类别
资金
- Nanoporous Materials Genome Center of the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-FG02-12ER16362]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001015]
- Center for Applied Mathematics for Energy Research Applications (CAMERA) - U.S. Department of Energy [DE-AC02-05CH11231]
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.
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