Gao Wen-Yang, Pham Tony, Forrest Katherine A, Space Brian, Wojtas Lukasz, Chen Yu-Sheng, Ma Shengqian
Department of Chemistry, University of South Florida, 4202 E. Flower Avenue, Tampa, Florida 33620, USA.
Chem Commun (Camb). 2015 Jun 14;51(47):9636-9. doi: 10.1039/c5cc02573g.
Two rht-type metal-organic frameworks (MOFs) based upon the tetrazolate moiety and pyrazolate moiety, respectively, have been investigated for carbon dioxide (CO2) adsorption and selective adsorption of CO2 over CH4, which shows that the rht-MOF featuring the pyrazolate moiety demonstrates superior performances compared to the rht-MOF based on the tetrazolate moiety. In spite of more exposed nitrogen atoms in the tetrazolate-based rht-MOF, the counter-intuitive observations of CO2 capture in the two rht-MOFs were interpreted by computational studies, which reveal that the local electric field favours more than the richness of exposed nitrogen atoms for the interactions with CO2 molecules.
分别基于四唑酸部分和吡唑酸部分的两种rht型金属有机框架（MOF）已被研究用于二氧化碳（CO₂）吸附以及CO₂相对于CH₄的选择性吸附，结果表明具有吡唑酸部分的rht-MOF相较于基于四唑酸部分的rht-MOF表现出更优异的性能。尽管基于四唑酸的rht-MOF中有更多暴露的氮原子，但通过计算研究对这两种rht-MOF中CO₂捕获的反直觉观察结果进行了解释，结果表明，与CO₂分子相互作用时，局部电场比暴露氮原子的数量更重要。
