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.

中文翻译：

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探测[Zn（bdc）（dpds）] _n金属有机骨架中二氧化碳的吸附位点：分子模拟研究

我们使用基于力场的大经典蒙特卡罗模拟方法和密度泛函理论研究了金属有机骨架（MOF）化合物[Zn（bdc）（dpds）] _n中二氧化碳（CO ₂）分子的吸附特性。所研究的MOF包括金属离子（Zn（II）），阴离子有机连接基（苯二羧酸的二价阴离子，bdc ²⁻）和中性有机连接基（4,4'-二吡啶基二硫化物，dpds）。计算的吸附等温线和吸附焓的结果与实验数据一致。吸附的CO ₂之间的相互作用并在模拟中检查了有机连接基。计算结果表明，可用的吸收位点被两个dpds配体围绕，其中作为NN'间隔基的SS键连接两个吡啶。相反，bdc ^2-配体即使包含提供可与CO ₂结合的结合位点的羧酸酯基团，也对实质的吸附量没有显着贡献。