金属有机框架材料靶向吸附酸性废气的研究  

Study on targeted adsorption of acid waste gas by metal-organic frame materials

作　　者：董晓君 石磊[1] 陈逸飞 于可心 潘俊豪 DONG Xiaojun;SHI Lei;CHEN Yifei;YU Kexin;PAN Junhao(School of Materials Science and Engineering,Shandong Jianzhu University,Jinan 250101,China)

机构地区：[1]山东建筑大学材料科学与工程学院,山东济南250101

出　　处：《山东建筑大学学报》2023年第2期86-91,共6页Journal of Shandong Jianzhu University

基　　金：青岛市应用基础研究计划青年专项(18-2-2-70-jch);山东省自然科学基金博士基金项目(ZR2017BB080);山东省自然科学基金项目(ZR202108100033);国家自然科学基金青年科学基金项目(21701097)。

摘　　要：空气主要污染物中的SO_(2)及H_(2)S对环境造成的危害是不可逆的,研究其吸附有利于保护环境。文章选取三维Fe(II)-双氰银酸配位聚合物为基础框架,构建三维网络立体结构,运用量子化学计算方法,优化设计羧基、醛基吸附SO_(2)、H_(2)S的框架模型,通过密度泛函理论,研究了吸附机理。结果表明:实验模拟过程实现了修饰框架的官能团从有羧基、醛基修饰到无官能团修饰,简化了建模过程;设计的吸附SO_(2)和无官能团修饰模型可以降低建模难度、节约资源;设计的吸附H_(2)S和无官能团修饰模型的吸附效果较好,且其稳定性较高;运用分子中的原子理论进一步证实了所建模型可以稳定地吸附H_(2)S、SO_(2),其建模简单、成本低、成功率高。As the main air pollutants,SO_(2) and H_(2)S cause irreversible harm to the environment,so the study on their adsorption is of great significance in protecting the environment.In this paper,3D Fe(Ⅱ)-dicyanosinic acid coordination polymer was selected as the basic framework to construct a three-dimensional network structure,quantum chemical calculation method was used to optimize the design of the framework model for the adsorption of SO_(2) and H_(2)S by carboxyl and aldehyde groups,and the adsorption mechanism was studied by density functional theory.The results show that the functional groups of the modified frame are modified from carboxyl and aldehyde groups to no functional groups,which simplifies the modeling process.The model designed for the adsorption of SO_(2) without functional group modification can reduce modeling difficulty and save resources.The model designed for the absorption of H_(2)S without functional group modification has better adsorption effect and higher stability.It is further verified that the established model can stably adsorb H_(2)S and SO_(2) by atom theory in molecules,and its modeling is simple,low-cost and successful.

关 键 词：酸性废气 靶向吸附 密度泛函理论 

分 类 号：TB34[一般工业技术—材料科学与工程]