• Fig. 1 Structure of 1. A portion of the (3,24)-connected rht-net built on TDPAH is shown (Cu, green; C, gray; O, red; N, blue. H atoms are omitted for clarity).

  • Fig. 2 (a) CO2, CH4 and N2 sorption isotherms at 298K (adsorption: filled; desorption: open). (b) C2H2, C2H4, C2H6 and CH4 sorption isotherms at 298 K. (adsorption: filled; desorption: open).

  • Fig. 3 Density distribution of the center-of-mass of CO2 molecules along the c-axis in the unit cell of 1 at 273K and 1 bar simulated by GCMC.

  • Fig. 4 Preferential CO2 adsorption sites and the corresponding binding energies obtained from first-principles calculations.

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论文摘要

We report the storage capacities and separation selectivity of an rht-type s-heptazine-based metal organic framework (MOF), [Cu3(TDPAH)(H2O)3]·13H2O·8DMA, 1, (where TDPAH is 2,5,8-tris(3,5-dicarboxylphenylamino)-s-heptazine and DMA is N,N-dimethylacetamide) for C2 hydrocarbons and CO2 over CH4. MOF 1 displays the highest C2H2/CH4 selectivity of 80.9 as well as record high C2H4 and C2H6 adsorption enthalpies. Theoretical calculations reveal that s-heptazine and NH groups within the framework have synergistic effects on CO2 binding.

论文题目

An N-rich metal–organic framework with an rht topology: high CO2 and C2 hydrocarbons uptake and selective capture from CH4

发表刊物
Chem. Commun., 2014, 50, 5031.Kang Liu,Baiyan Li,Yi Li,Xu Li,Fen Yang,Guang Zeng,Yu Peng,Zhijuan Zhang,Guanghua Li,Zhan Shi,* Shouhua Fenga and Datong Song

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