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Title: The crystal facet-dependent electrochemical performance of TiO 2 nanocrystals for heavy metal detection: Theoretical prediction and experimental proof

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 TiO 2 nanocrystals with tunable electrochemical performance for heavy metal detection. Density functional theory (DFT) calculations indicated that TiO 2 (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 TiO 2 nanocrystals with different ratios of exposed (001) and (101) facets were synthesized. Electrochemical stripping experiments further demonstrated that with the increase of the percentage of exposed (001) facet, the sensitivity toward Pb(II) and Cd(II) was increased accordingly. When the percentage of exposed (001) facet was increased from 7% to 80%, the sensitivity increased by 190% and 93% for Pb(II) and Cd(II), respectively. In conclusion, our work provides an effective route to construct advanced electroanalytical materials for sensing.
Authors:
 [1] ;  [1] ;  [2] ;  [1]
  1. Hainan Univ., Haikou (China)
  2. Iowa State Univ., Ames, IA (United States)
Publication Date:
Report Number(s):
IS-J-9705
Journal ID: ISSN 0925-4005; PII: S0925400518309699
Grant/Contract Number:
AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Sensors and Actuators. B, Chemical
Additional Journal Information:
Journal Volume: 271; Journal Issue: C; Journal ID: ISSN 0925-4005
Publisher:
Elsevier
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
47 OTHER INSTRUMENTATION; Crystal facet; Electrochemical detection; Heavy metal ions; Density functional theory
OSTI Identifier:
1460403

Liao, Jianjun, Yang, Fan, Wang, Cai -Zhuang, and Lin, Shiwei. The crystal facet-dependent electrochemical performance of TiO2 nanocrystals for heavy metal detection: Theoretical prediction and experimental proof. United States: N. p., Web. doi:10.1016/j.snb.2018.05.067.
Liao, Jianjun, Yang, Fan, Wang, Cai -Zhuang, & Lin, Shiwei. The crystal facet-dependent electrochemical performance of TiO2 nanocrystals for heavy metal detection: Theoretical prediction and experimental proof. United States. doi:10.1016/j.snb.2018.05.067.
Liao, Jianjun, Yang, Fan, Wang, Cai -Zhuang, and Lin, Shiwei. 2018. "The crystal facet-dependent electrochemical performance of TiO2 nanocrystals for heavy metal detection: Theoretical prediction and experimental proof". United States. doi:10.1016/j.snb.2018.05.067.
@article{osti_1460403,
title = {The crystal facet-dependent electrochemical performance of TiO2 nanocrystals for heavy metal detection: Theoretical prediction and experimental proof},
author = {Liao, Jianjun and Yang, Fan and Wang, Cai -Zhuang and Lin, Shiwei},
abstractNote = {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 stripping experiments further demonstrated that with the increase of the percentage of exposed (001) facet, the sensitivity toward Pb(II) and Cd(II) was increased accordingly. When the percentage of exposed (001) facet was increased from 7% to 80%, the sensitivity increased by 190% and 93% for Pb(II) and Cd(II), respectively. In conclusion, our work provides an effective route to construct advanced electroanalytical materials for sensing.},
doi = {10.1016/j.snb.2018.05.067},
journal = {Sensors and Actuators. B, Chemical},
number = C,
volume = 271,
place = {United States},
year = {2018},
month = {5}
}