| 新型储甲烷金属-有机骨架材料的设计 |
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| 引用本文： | 周子娥,薛春瑜,阳庆元,仲崇立.新型储甲烷金属-有机骨架材料的设计[J].化学学报,2009,67(6):477-482. |
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| 作者姓名： | 周子娥 薛春瑜 阳庆元 仲崇立 |
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| 作者单位： | (北京化工大学化学工程学院 计算化学研究室 北京 100029) |
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| 摘 要： | 针对迄今具有最大甲烷存储量的金属-有机骨架(MOF)材料PCN-14, 采用质心分布图研究了甲烷在其中的吸附机理. 结果表明, PCN-14中主要存在两个吸附位, 并且有机配体对材料吸附甲烷有着重要影响. 因此, 通过改变有机配体的类型, 设计了对甲烷具有更高吸附性能的新型MOF材料PCN-M. PCN-M在3.5 MPa下、290 K时对甲烷的吸附量达到了257 V/V, 比PCN-14增加了12%; 298 K时对甲烷的吸附量达到了241 V/V, 超过了DOE标准180 V/V的34%. 此外, 本工作表明了改变有机配体是改善材料存储甲烷能力的一种可行方法, 为合成高甲烷储存量的新MOF材料提供了理论依据.
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| 关 键 词： | 分子模拟 材料设计 金属-有机骨架材料 甲烷 吸附 |
| 收稿时间： | 2008-7-30 |
| 修稿时间： | 2008-10-6 |
Design of New Metal-organic Frameworks for Methane Storage |
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| Zhou,Zie,Xue,Chunyu,Yang,Qingyuan,Zhong,Chongli.Design of New Metal-organic Frameworks for Methane Storage[J].Acta Chimica Sinica,2009,67(6):477-482. |
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| Authors: | Zhou Zie Xue Chunyu Yang Qingyuan Zhong Chongli |
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| Institution: | (Laboratory of Computational Chemistry, Department of Chemical Engineering, Beijing University of Chemical Technology, Beijing 100029) |
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| Abstract: | An effective method denoted as "center of mass probability distributions" was employed to study the methane adsorption mechanism in metal-organic framework PCN-14 which shows the highest methane storage capacity to date,finding that this material has two adsorption sites for methane molecules,and the organic linkers play an important role in adsorption.Thus,a new material named PCN-M was designed by modifying the organic linkers of PCN-14.The newly designed MOF material has a methane storage capacity of ca.... |
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| Keywords: | molecule simulation material design metal-organic framework methane adsorption |
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