کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
72577 49025 2015 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Rotational and translational dynamics of CO2 adsorbed in MOF Zn2(bdc)2(dabco)
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
Rotational and translational dynamics of CO2 adsorbed in MOF Zn2(bdc)2(dabco)
چکیده انگلیسی


• High translational and rotational mobility of CO2 adsorbed in DMOF-1.
• Preferential orientation and diffusion of CO2 in channel direction.
• 13C residual chemical shift anisotropies derived from MD trajectories.
• Predicted diffusion and chemical shift anisotropies confirmed by 13C NMR.

The dynamics of adsorbed CO2 in the metal-organic framework Zn2(bdc)2 dabco (DMOF-1) was investigated using molecular dynamics (MD) simulations and 13C NMR spectroscopy. The statistical analysis of the MD trajectories suggest a preferred localization of the CO2 molecules in the Zn2(bdc)4 corners of the DMOF-1 lattice. The adsorbed molecules retain a high but anisotropic rotational and translational mobility in the channel system. Based on these MD-results, the residual chemical shift anisotropy 〈Δδ〉MD = −114 ppm and the diffusion anisotropy (D∥/D⊥)MD = 9.8 ± 0.5 were calculated. They are found to be in reasonable agreement with the experimental NMR data of 〈Δδ〉NMR=−(55 ± 2) ppm and (D∥/D⊥)NMR = 3 respectively.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Microporous and Mesoporous Materials - Volume 216, 1 November 2015, Pages 75–81
نویسندگان
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