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- Chen, De-Li, et al. Show all 6 Authors
- Journal of physical chemistry 2018 v.122 no.16 pp. 8901-8909
- adsorption; aldehydes; binding sites; carbon monoxide; catalysts; electrons; encapsulation; energy; gold; molecular dynamics; nanoparticles; oxidation; porous media; simulation models; thermal stability
- ... The zeolitic imidazolate frameworks (ZIFs) are chemically and thermally stable microporous materials that are being considered as ideal supports for the uniform encapsulation of noble metal nanoparticles. Our theoretical investigations started from the adsorption of the molecular precursor Au(CO)Cl in both ZIF-8 and ZIF-90; surprisingly, pore-B, with the diameter less than 2.2 Å in the two ZIFs, d ...