文献类型：期刊文献

英文题名：Tuning Electrical and Mechanical Properties of Metal-Organic Frameworks by Metal Substitution

作者：Yan, Yabin[1,2];Wang, Chunyu[1,2];Cai, Zhengqing[3];Wang, Xiaoyuan[1,2];Xuan, Fuzhen[1,2]

机构：[1]East China Univ Sci & Technol, Shanghai Key Lab Intelligent Sensing & Detect Tec, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Mech & Power Engn, Key Lab Pressure Syst & Safety, Minist Educ, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Natl Engn Res Ctr Ind Wastewater Detoxicat & Reso, Shanghai 200237, Peoples R China

年份：2023

卷号：15

期号：36

起止页码：42845

外文期刊名：ACS APPLIED MATERIALS & INTERFACES

收录：;EI(收录号：20233914774881);WOS:【SCI-EXPANDED(收录号:WOS:001065010600001)】；

基金：Y.Y. thanks the support of the National Natural Science Foundation of China (Grant No. 52275149) and the Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning. F.X. thanks the support of the National Natural Science Foundation of China (Grant No. 51835003).

语种：英文

外文关键词：metal-organic frameworks; metal substitution; electrical property; mechanical property; strainengineering; first-principles calculation

摘要：Metal-organic frameworks (MOFs), synthesized by the self-assembly of organic ligands and metal centers, are structurally designable materials. In the current study, first-principles calculation based on density functional theory (DFT) was performed to investigate the intrinsic mechanical and electrical properties and mechanical-electrical coupling behavior of MOF-5. To improve the conductivity of MOF-5, homologous elements of Cu, Ag, and Au were adopted to replace the Zn atom in MOF-5, reducing the band gap and improving its electrical performance. Cu-MOF-5 and Au-MOF-5, with stable structures, exhibit better conductivity. The intrinsic mechanical properties such as independent elastic constants of MOF-5 and M-MOF-5 (M = Cu, Ag, Au) were obtained. MOF-5 and Cu-MOF-5 were experimentally synthesized to demonstrate the reduction in the band gap after metal substitution. The study of the strain effect of MOF-5 and Cu-MOF-5 proves that strain engineering is an effective method to regulate the band gap and this modulation is repeatable. This study clarifies the tunability of the band gap of MOF-5 with metal substituents and provides an efficient strategy for the development of new types of MOFs with desired physical properties using the combination of theoretical prediction and experimental synthesis and validation.