期刊
CHEMICAL SCIENCE
卷 7, 期 7, 页码 4706-4712出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5sc04953a
关键词
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资金
- EPSRC [EP/K039296/1, EP/L000202/1]
- Office of Science and Technology through EPSRC's High End Computing Programme
- PRACE programme [DECI-12 NANOMOF]
- Engineering and Physical Sciences Research Council [EP/K039296/1, EP/L000202/1] Funding Source: researchfish
The metal-organic framework (MOF) material UiO-66 has emerged as one of the most promising MOF materials due to its thermal and chemical stability and its potential for catalytic applications. Typically, as-synthesised UiO-66 has a relatively high concentration of missing linker defects. The presence of these defects has been correlated with catalytic activity but characterisation of defect structure has proved elusive. We refine a recent experimental determination of defect structure using static and dynamic first principles approaches, which reveals a dynamic and labile acid centre that could be tailored for functional applications in catalysis.
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