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

2021 ◽  
Author(s):  
Zong-Yin Song ◽  
Pei-Hua Li ◽  
Meng Yang ◽  
Shi-Hua Chen ◽  
Xiang-yu Xiao ◽  
...  
Keyword(s):  
Heavy Metal Ions ◽  
Function Theory ◽  
Density Function Theory ◽  
Electrochemical Sensing ◽  
Electrochemical Performances ◽  
Band Center ◽  
Substrate Interaction ◽  
Kinetics Simulation ◽  
Theory Calculation ◽  
Rapid Adsorption

Combining density function theory calculation with experiment and kinetics simulation, a multiscale framework describing the influence of reactant-substrate interaction on electrochemical performances was proposed. It was found that the close...

MICROSTRUCTURE AND NONOHMIC PROPERTIES OF SnO2–Ta2O5–ZnO BASED CERAMIC VARISTORS DOPED WITH TiO2

2014 ◽  
Vol 28 (06) ◽  
pp. 1450015 ◽  
Author(s):  
XIULI FU ◽  
RUICHAO GAO ◽  
FENG JIANG ◽  
JIANFENG HE ◽  
ZHIJIAN PENG
Keyword(s):  
Ternary System ◽  
Grain Boundary ◽  
Function Theory ◽  
Density Function Theory ◽  
Effective Barrier Height ◽  
Effective Barrier ◽  
Defects And Impurities ◽  
Theory Calculation ◽  
Excessive Oxygen ◽  
Zno Ceramics

The microstructure and nonohmic properties of SnO 2– Ta 2 O 5– ZnO based ceramics sintered at 1450°C for 2 h were investigated in accordance with TiO 2 content (0–8 mol%). Without TiO 2 the prepared sample is nonstoichiometric SnO 2 semiconductor with excessive oxygen; but for the samples doped with TiO 2, Sn 0.9 Ti 0.1 O 2 phase can be identified, and the incorporation of TiO 2 into the ternary system SnO 2– Ta 2 O 5– ZnO ceramics can compensate the defects of Sn 4+ ions loss, promote the sample densification, and facilitate the growth of SnO 2 grains. After 4.0 mol% of TiO 2 is doped, the samples present no precipitated substances residing in the grain juncture, resulting in varistors with maximum nonlinear exponent of 21, varistor voltage of about 1000 V/mm, and minimum leakage current of 100 μA/cm2, which are promising in high-voltage applications. The improvement in nonohmic performance of the varistors after the doping of TiO 2 is mainly attributed to the increase in effective barrier height in grain boundary, which can be supported by the decrease in band gap caused by defects and impurities from periodic density function theory calculation.

Adsorption of CO, NH3 and O2 on Fe site of La0.875Sr0.125FeO3 (010) surface by density function theory calculation

2011 ◽  
Vol 257 (7) ◽  
pp. 2633-2636 ◽  
Author(s):  
Lihui Sun ◽  
Hongwei Qin ◽  
Feng Gao ◽  
Ensi Cao ◽  
Kai Fan ◽  
...  
Keyword(s):  
Density Function ◽  
Function Theory ◽  
Density Function Theory ◽  
Adsorption Of Co ◽  
Theory Calculation

scholarly journals Density function theory calculation of oxygen adsorption on Au(111) surface

2006 ◽  
Vol 55 (6) ◽  
pp. 3157
Author(s):  
Zeng Zhen-Hua ◽  
Deng Hui-Qiu ◽  
Li Wei-Xue ◽  
Hu Wang-Yu
Keyword(s):  
Density Function ◽  
Function Theory ◽  
Oxygen Adsorption ◽  
Density Function Theory ◽  
Theory Calculation
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