The function of doping nitrogen on removing fluoride with decomposing La-MOF-NH_2:Density functional theory calculation and experiments  

作　　者：Hongguo Zhang KuilinWan Jia Yan Qian Li Yufang Guo Lei Huang Samuel Raj Babu Arulmani Jian Luo 

机构地区：[1]School of Environmental Science and Engineering,Guangzhou University,Guangzhou 510006,China [2]Guangzhou University-Linkoping University Research Center on Urban Sustainable Development,Guangzhou University,Guangzhou 510006,China [3]School of Civil and Environmental Engineering,Georgia Institute of Technology,Atlanta,GA 30332,USA

出　　处：《Journal of Environmental Sciences》2024年第1期118-129,共12页环境科学学报（英文版）

基　　金：supported by the Jointly funded project of Guangzhou City School (College)of Guangzhou Basic Research Program (No.202201020205);the Talent Cultivation Program of Guangzhou University (Nos.RP2021014 and YJ2021005);the Guangdong Basic and Applied Basic Research Foundation (No.2021A1515110899);the Youth Innovative Talents Project of Guangdong Province (No.2021KQNCX062);the Basic and Applied Basic Research in Guangzhou (Nos.202201010001 and 201707010256);the Guangzhou University-Hong Kong University of Science and Technology Joint Research Cooperation Fund (No.YH202102);the National Natural Science Foundation of China (No.51778156);the Pearl River S&T Nova Program of Guangzhou (No.201806010191);the Guangdong Natural Science Foundation (No.2022A1515010441)。

摘　　要：Fluoride is an important pollutant in wastewater,and adsorption is an effective way to remove fluoride.Because nitrogen plays an important role in adsorbent materials,computational models were developed to understand the changes in work function resulting from nitrogen doping.La-N-C-800℃,was prepared by pyrolyzing La-MOF-NH_(2)to verify the influence on the performance of removing fluoride by electrosorption.Material and electrochemical performance tests were performed to characterize La-N-C-800℃.Adsorption kinetics,adsorption thermodynamics,initial concentrations,pH,and ions competition were investigated using La-N-C-800℃for fluoride removal.In addition,density functional theory was applied to evaluate the function of nitrogen.When nitrogen atoms were added,the density of states,partial density of states,populations,and different orbits of charge were calculated to discover deep changes.Nitrogen strengthened the carbon structure and La_(2)O_(3)structure to remove fluoride.In addition,nitrogen can also act as an adsorption site in the carbon structure.These results provide design ideas for improving the performance of adsorbent materials by doping elements.

关 键 词：Capacitive deionization FLUORIDE La-MOFs Doping nitrogen 

分 类 号：X703[环境科学与工程—环境工程]