Deposition of Metal Clusters into the Functionalized Metal Organic Frameworks

Abstract:

Utilizing first-principles density functional theory calculations, we identify that weak adhesion of metal clusters (for example Cu and Au) on pristine MOF-5, IRMOF-3, IRMOF-3-OH and IRMOF-3-SH, which reveals that metal clusters may be unable to stably exist in the pore of MOFs. Furthermore, upon removing the hydrogen of NH₂, SH and OH functional groups, the adsorption energy between metal cluster and functionalized MOFs improve, which ascribes to chemical adsorption. Meanwhile, these metal clusters become cationic as a result of the formation of metal-O, S or N adhesion bonds. Hence, our study may provide a candidate approach to deposit metal clusters into the pore of MOFs.

• Periodical: Advanced Materials Research (Volume 496)
• Pages: 230-234
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.496.230
• Online since: March 2012
• Authors: Ying Gu, Yuan Shuai Zhu, Bao Li, Wu Lin Chen
• Keywords: Density Function Theory (DFT), Metal Clusters, MOFs

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