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Polymeric membrane monohydrogen phosphate-selective electrode based on computer-aided ionophore selection

文献类型：期刊论文

作者Wang, Junhao3; Liang, Rongning3; Qin, Wei1,2,3
刊名JOURNAL OF ELECTROANALYTICAL CHEMISTRY
出版日期2026-05-15
卷号1009页码:7
关键词Polymeric membrane ion-selective electrode Computer-aided ionophore selection Density functional theory Monohydrogen phosphate
ISSN号1572-6657
DOI10.1016/j.jelechem.2026.119989
通讯作者Liang, Rongning(rnliang@yic.ac.cn) ; Qin, Wei(wqin@yic.ac.cn)
英文摘要Fabrication of ionophore-based polymeric membrane anion-selective electrodes is still a big challenge due to the lack of suitable anion ionophores. Screening of suitable ionophores by computer-aided techniques may be a good option to change this situation. Herein, density functional theory (DFT) calculations which take into account solvation effects are proposed to screen anion ionophores. The binding energy and binding free energy between the ionophores and anions are used as criteria for the selection of ionophores. The optimal ionophore is then synthesized and employed for the fabrication of a potentiometric sensor. As a proof-of-concept experiment, monohydrogen phosphate (HPO42-) is chosen as a model anion; five compounds, including pyrrole derivatives as well as amide-and guanidinium-based compounds, are selected as potential ionophores. After computational screening, the pyrrole derivative (i.e., 5,5 ',5 '',5 ''''-(1,3-phenylenebis(ethane-1,1,1-triyl)) tetrakis(1H-pyrrole-2-carbaldehyde)) shows the highest affinity toward HPO42-.The fabricated potentiometric sensor exhibits good selectivity and excellent sensitivity with a linear response to HPO42-over a concentration range of 10-5 to 10-2 mol/L with a Nernstian slope of-30.8 mV/dec and a detection limit of 1.0 x 10-6 mol/L. We believe that the computer-aided technique for ionophore selection could provide a general and facile way to fabricate ionophorebased electrochemical and optical sensors.
WOS关键词RECEPTORS ; DESIGN
WOS研究方向Chemistry ; Electrochemistry
语种英语
WOS记录号WOS:001704325600001
资助机构National Key Research and Development Program of China ; National Natural Science Foundation of China ; Key R&D Program of Shandong Province ; Key Deployment Project of Centre for Ocean Mega-Research of Science, Chinese Academy of Sciences ; Shandong Provincial Natural Science Foundation ; Taishan Scholar Program of Shandong Province ; Special Supporting Project of Yantai
源URL[http://ir.yic.ac.cn/handle/133337/42213]  
专题中国科学院烟台海岸带研究所
通讯作者Liang, Rongning; Qin, Wei
作者单位1.Chinese Acad Sci, Ctr Ocean Mega Sci, Qingdao 266071, Shandong, Peoples R China
2.Qingdao Marine Sci & Technol Ctr, Lab Marine Biol & Biotechnol, Qingdao 266237, Shandong, Peoples R China
3.Chinese Acad Sci, Yantai Inst Coastal Zone Res, Shandong Key Lab Coastal Zone Environm Proc & Ecol, Yantai 264003, Shandong, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Junhao,Liang, Rongning,Qin, Wei. Polymeric membrane monohydrogen phosphate-selective electrode based on computer-aided ionophore selection[J]. JOURNAL OF ELECTROANALYTICAL CHEMISTRY,2026,1009:7.
APA Wang, Junhao,Liang, Rongning,&Qin, Wei.(2026).Polymeric membrane monohydrogen phosphate-selective electrode based on computer-aided ionophore selection.JOURNAL OF ELECTROANALYTICAL CHEMISTRY,1009,7.
MLA Wang, Junhao,et al."Polymeric membrane monohydrogen phosphate-selective electrode based on computer-aided ionophore selection".JOURNAL OF ELECTROANALYTICAL CHEMISTRY 1009(2026):7.

入库方式： OAI收割

来源：烟台海岸带研究所

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