基于范数描述符的定量结构性质关系模型预测金属有机骨架材料的CO_(2)吸附量  

Quantitative Structural Property Relationship Model Based on Norm Descriptors to Predict the CO_(2)Adsorption Capacity of Metal-Organic Framework Materials

作　　者：郭好 贾青竹 闫方友 GUO Hao;JIA Qingzhu;YAN Fangyou(College of Marine and Environmental Science,Tianjin University of Science&Technology,Tianjin 300457,China;College of Chemical Engineering and Materials Science,Tianjin University of Science&Technology,Tianjin 300457,China)

机构地区：[1]天津科技大学海洋与环境学院,天津300457 [2]天津科技大学化工与材料学院,天津300457

出　　处：《天津科技大学学报》2023年第1期36-40,共5页Journal of Tianjin University of Science & Technology

基　　金：国家自然科学基金资助项目(21808167)。

摘　　要：为减少温室气体排放,金属有机骨架(MOF)材料吸附二氧化碳(CO_(2))已受到广泛关注.本文利用MOF材料对CO_(2)吸附量的实验数据,建立基于范数描述符的定量结构性质关系模型(QSPR模型),预测Cu-MOF材料在变压下对CO_(2)的吸附量.结果表明:QSPR模型对Cu-MOF材料的CO_(2)吸附量具有较好的预测效果,模型决定系数R 2较高;内部验证、外部验证和应用域分析表明,本工作模型稳定可靠并有较宽的适用范围.由此,基于Cu-MOF配体分子结构建立的范数描述符,能够阐明压力和比表面积对Cu-MOF材料CO_(2)吸附能力的影响,QSPR模型可用于计算不同结构MOF材料在不同压力下对CO_(2)的吸附能力.To reduce greenhouse gas emissions,the adsorption of carbon dioxide(CO_(2))by metal-organic framework(MOF)materials has received extensive attention.In our present study,by using experimental data of CO_(2)adsorption capacity,a norm descriptor-based quantitative structure property relationship(QSPR)model was established to predict the CO_(2)adsorption capacity of Cu-MOF materials under variable pressure.The results show that the QSPR model has a good prediction effect on the CO_(2)adsorption capacity of Cu-MOF materials,and the R 2 value of the model is high.Internal validation,external validation and application domain analysis show that this working model is stable and reliable and has a wide range of application.Therefore,the norm descriptor established based on the ligand molecular structure of Cu-MOF can clarify the influence of pressure and specific surface area on the CO_(2)adsorption capacity of Cu-MOF materials,and the QSPR model can be used to calculate the CO_(2)adsorption capacity of MOF materials with different structures under different pressures.

关 键 词：CO_(2) 吸附 金属有机骨架材料 QSPR模型 范数描述符 

分 类 号：X511[环境科学与工程—环境工程]