Adsorptive desulfurization with metal-organic frameworks:A density functional theory investigation
The contribution of each fragment of metal-organic frameworks(MOFs)to the adsorption of sulfur compounds were investigated using density functional theory(DFT).The involved sulfur compounds are dimethyl sulfide(CH3SCH3),ethyl mercaptan(CH3CH2SH)and hydrogen sulfide(H2S).MOFs with different organic ligands(NH2-BDC,BDC and NDC),metal centers structures(M,M-M and M3O)and metal ions(Zn,Cu and Fe)were used to study their effects on sulfur species adsorption.The results revealed that,MOFs with coordinatively unsaturated sites(CUS)have the strongest binding strength with sulfur compounds,MOFs with NH2-BDC substituent group ligand comes second,followed by that with saturated metal center,and the organic ligands without substituent group has the weakest adsorption strength.Moreover,it was also found that,among different metal ions(Fe,Zn and Cu),MOFs with unsaturated Fe has the strongest adsorption strength for sulfur compounds.These results are consistent with our previous experimental observations,and therefore provide insights on the better design of MOFs for desulfurization application.
MOFs Adsorptive desulfurization DFT Metal center Organic ligand
Zhiping Chen Lixia Ling Baojun Wang Huiling Fan Ju Shangguan Jie Mi
State Key Laboratory of Coal Science and Technology,Co-founded by Shanxi Province and the Ministry of Science and Technology,Institute for Chemical Engineering of Coal,Taiyuan University of Technology,West Yingze Street Number 79,Taiyuan 030024,People”s Republic of China
国内会议
第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018)
太原
英文
246-253
2018-05-01（万方平台首次上网日期，不代表论文的发表时间）