【研究發展處訊】

化學系呂世伊教授及王志傑教授發表最新期刊論文

Probing adsorption sites of carbon dioxide in metal organic framework of

[Zn(bdc)(dpds)]n: A molecular simulation study

作者：Shih-I Lu , Jian-Min Liao, Xiao-Zhuang Huang, Chia-Hsun Lin, Szu-Yu Ke, Chih-Chieh Wang

Chemical Physics

卷：497  頁碼：1-9

出版日期：2017年11月6日(SCI)

摘要：

We used force-field based grand-canonical Monte Carlo simulation method and density functional theory to study adsorption characteristics of carbon dioxide (CO₂) molecules in a metal-organic framework (MOF) compound, [Zn(bdc)(dpds)]_n. The studied MOF include a metal ion (Zn(II)), an anion organic linker (dianion of benzene dicarboxylicacid, bdc²⁻) and a neutral organic linker (4,4′-dipyridyldisulfide, dpds). Results from calculated adsorption isotherms and enthalpies of adsorption agree with the experimental data. The interactions between the adsorbed CO₂ and the organic linkers were examined in simulations. Calculated results show available absorption sites are surrounded by two dpds ligands in which an S-S bond as an N-N′ spacer connect two pyridines. In contrast, the bdc²⁻ ligand does not give a significant contribution to the substantial adsorption amount even though it contains the carboxylate group that provides available bonding site to CO₂.

關鍵字：

Metal-organic framework; Carbon dioxide capture; Grand-canonical Monte Carlo simulation

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