期刊
CHEMICAL SCIENCE
卷 10, 期 18, 页码 4834-4838出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8sc05060k
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资金
- National Basic Research Program of China [2017YFA0303504]
- National Natural Science Foundation of China [21573106]
- Priority Academic Program Development of Jiangsu Higher Education Institutions
Facet-dependent catalytic activity of hard materials such as metals and metal oxides is well recognized in previous works. However, it has rarely been established for metal-organic frameworks (MOFs), possibly because the soft crystals of MOFs are conceptually different from the hard solids. In this work, the surface structure of the MOF NH2-MIL-125(Ti) has been investigated by density functional theory (DFT) calculations for the first time. These calculations predict that the {110} facet has a surface energy of 1.18 J m(-2), which is superior to those of the {001}, {100} and {111} facets. This difference can be attributed to the larger percentage of exposed metal clusters, which can act as active sites in catalysis. Thus, we have devised and successfully obtained a series of nanoscaled NH2-MIL-125(Ti) MOFs with controlled facets both experimentally and theoretically. The sample containing the {110} facet exhibits the highest photocatalytic hydrogen production activity and apparent quantum yield, which are approximately three times those of the sample with a dominant {111} facet.
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