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Iowa State University

Density functional theory

Ames Laboratory Accepted Manuscripts

Materials Chemistry

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The Crystal Facet-Dependent Electrochemical Performance Of Tio2 Nanocrystals For Heavy Metal Detection: Theoretical Prediction And Experimental Proof, Jianjun Liao, Fan Yang, Cai-Zhuang Wang, Shiwei Lin May 2018

The Crystal Facet-Dependent Electrochemical Performance Of Tio2 Nanocrystals For Heavy Metal Detection: Theoretical Prediction And Experimental Proof, Jianjun Liao, Fan Yang, Cai-Zhuang Wang, Shiwei Lin

Ames Laboratory Accepted Manuscripts

Tailored design/fabrication of electroanalytical materials with highly-active exposed crystal planes is of great importance for the development of electrochemical sensing. In this work, combining experimental and theoretical efforts, we reported a facile strategy to fabricate TiO2 nanocrystals with tunable electrochemical performance for heavy metal detection. Density functional theory (DFT) calculations indicated that TiO2 (001) facet showed relative larger adsorption energy and lower diffusion energy barrier toward heavy metal ions, which is favorable for obtaining better electrochemical stripping behaviors. Based on this prediction, a series of TiO2 nanocrystals with different ratios of exposed (001) and (101) facets were synthesized. Electrochemical ...