Citation: Wei ZHANG, Ye LIU, Zehong CHEN. Theoretical investigation of Pb²⁺ adsorption and migration behavior at the α-ZrP/polypyrrole composite interface[J]. Chinese Journal of Inorganic Chemistry, ;2026, 42(10): 2232-2244. doi: 10.11862/CJIC.20260054 shu

Theoretical investigation of Pb²⁺ adsorption and migration behavior at the α-ZrP/polypyrrole composite interface

Wei ZHANG ^1,, ,
Ye LIU ² ,
Zehong CHEN ³

1.
Department of Materials and Chemical Engineering, Taiyuan University, Taiyuan 030032, China
2.
College of Chemistry and Chemical Engineering, Yantai University, Yantai, Shandong 264005, China
3.
College of Chemical Engineering and Technology, Taiyuan University of Technology, Taiyuan 030024, China

Corresponding author: Wei ZHANG, 2513765591@qq.com
Received Date: 12 February 2026
Revised Date: 8 July 2026

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In response to the relative scarcity of microscopic mechanism studies on electrically switched ion exchange materials in the field of ion removal, a theoretical investigation based on density functional theory was conducted to explore the adsorption and migration mechanisms of lead ions (Pb²⁺) at the α-Zirconium phosphate (α-ZrP)/polypyrrole (PPy) composite from an atomic scale perspective. It is found that the introduction of PPy not only enhances the structural stability of α-ZrP through a physical support effect, but more importantly, the formation of interfacial chemical bonds and the accompanying electron transfer induce the generation of an internal electric field, which confers exceptional electrochemical properties to the composite. The mechanistic analysis indicates that, within the coupled interfacial region, the synergistic interplay between multi-site “cooperative anchoring” and interfacial electronic structure regulation collectively enables the highly stable coordination of Pb²⁺, with an adsorption energy as high as -4.64 eV. Meanwhile, the kinetic results confirm that the pronounced electron-ion coupled transport effect in the interface effectively reduces the migration energy barrier, resulting in significantly enhanced interfacial diffusion kinetics of Pb²⁺ of the composite compared with those of the individual components.
- density functional theory,
- α-zirconium phosphate/polypyrrole,
- adsorption,
- ion migration
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Theoretical investigation of Pb2+ adsorption and migration behavior at the α-ZrP/polypyrrole composite interface

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通讯作者: 陈斌, bchen63@163.com

Theoretical investigation of Pb²⁺ adsorption and migration behavior at the α-ZrP/polypyrrole composite interface