Close band center and rapid adsorption kinetics facilitate selective electrochemical sensing of heavy metal ions

Combining density functional theory calculation with experiments and kinetics simulation, a multiscale framework describing the influence of reactant - substrate interaction on electrochemical performance was proposed. It was found that the close band center and the rapid adsorption kinetics facilit...

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Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2021-04, Vol.57 (31), p.382-3823
Main Authors: Song, Zong-Yin, Li, Pei-Hua, Yang, Meng, Chen, Shi-Hua, Xiao, Xiang-Yu, Duan, Wanchun, Lin, Chu-Hong, Huang, Xing-Jiu
Format: Article
Language:English
Subjects:
Adsorption
Density functional theory
Electrochemical analysis
Electrode materials
Heavy metals
Kinetics
Materials selection
Mathematical analysis
Metal ions
Selectivity
Substrates
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Summary:Combining density functional theory calculation with experiments and kinetics simulation, a multiscale framework describing the influence of reactant - substrate interaction on electrochemical performance was proposed. It was found that the close band center and the rapid adsorption kinetics facilitated the highly selective response of Ni(111) toward Cu( ii ), providing a useful tactic to investigate the mechanism of electro-selectivity. This work not only verified that the interaction strength in the ex situ conditions, and kinetics rate could be applied to evaluate the electrochemical selectivity, but also contributed to the options and forecasting of selective electrode materials for heavy metal ions. Combination of density functional theory calculation and kinetics simulation reveals the mechanism of electrochemical selectivity towards Cu( ii ).
ISSN:1359-7345
1364-548X
DOI:10.1039/d1cc00735a