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Prediction method for performance of rare-earth-doped modified titanium-based stannic oxide electrode

A tin dioxide and rare earth doping technology, applied in electrical digital data processing, special data processing applications, instruments, etc., can solve the problems of complex wastewater composition, difficult treatment, and high concentration of organic matter

Active Publication Date: 2016-11-09
XI'AN UNIVERSITY OF ARCHITECTURE AND TECHNOLOGY
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  • Abstract
  • Description
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  • Application Information

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Problems solved by technology

These wastewaters have complex components and high concentrations of organic matter, most of which contain toxic, harmful and refractory substances, which are difficult to treat by traditional biochemical processes

Method used

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  • Prediction method for performance of rare-earth-doped modified titanium-based stannic oxide electrode
  • Prediction method for performance of rare-earth-doped modified titanium-based stannic oxide electrode
  • Prediction method for performance of rare-earth-doped modified titanium-based stannic oxide electrode

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Experimental program
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Effect test

Embodiment 1

[0034] Doping SnO with different concentrations of La 2 The system has been simulated, figure 2 , 3, 4, 5 are different concentrations of La-doped SnO 2 The band structure calculation results of the undoped SnO 2Compared with the band structures of the two, it is found that the bands are all degenerate. The bottom of the conduction band and the top of the valence band of the doped systems with La concentrations of 0.78%, 1.39%, 1.85%, and 6.25% are located at the same point in the Brillouin zone, indicating that the doped SnO 2 Still a direct bandgap semiconductor.

Embodiment 2

[0036] Depend on Figure 6 It can be seen that the bandgap width of the doped system (La concentration is 0.78%, 1.39%, 1.85%, 6.25%) is 0.98eV, 0.71eV, 1.06eV, 1.39eV respectively, and decreases first with the increase of doping concentration Afterwards, the increasing trend shows that the forbidden band width is the smallest at 1.39%, indicating that the transition from the valence band to the conduction band requires lower energy at this time. With the increase of the doping concentration, the top of the valence band crosses the Fermi level, indicating that The doped material will show a certain metal conductivity and also reflect the characteristics of acceptor doping. The increase in the acceptor concentration will increase the holes in the valence band, the degree of electron filling in the conduction band will decrease, and the Fermi level will drop to the top of the valence band, making The electrons in the valence band can easily jump to the conduction band, so that t...

Embodiment 3

[0039] In order to further analyze different concentrations of La-doped SnO 2 Conductivity and electrocatalytic performance of the system, the present invention calculates the total density of state (TDOS) and partial wave density of state of the doping system, such as Figure 8 , 9,10,11. with undoped SnO 2 Compared with the total density of states of the system, the dopant atom La appears in the conduction band and forbidden band, and in the conduction band region 0eV→6eV, with the increase of La doping concentration, electrons mainly provided by Sn5s and Sn5p are converted into The freely moving electrons are provided by Sn5s, Sn5p and La6s, and the number of electrons gradually increases, and they all move to the lower energy level, while the free moving electrons at the top of the valence band -5eV→0eV are mainly provided by Sn5p and O2p and transformed into Sn5s, 02s and Contributed by La 6s, the freely moving electrons all move to the top of the valence band. At the ...

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Abstract

The invention provides a prediction method for the performance of a rare-earth-doped modified titanium-based stannic oxide electrode. The modified performance is predicted by calculating changes of stannic oxide crystal structure parameters before and after rare earth doping on the basis of a density functional theory of the first principles; the crystal geometric structures of SnO2 doped with La with the different concentrations are optimized by taking lanthanum as a doping agent, the lattice constant, the energy band structure, the state density and the formation energy of crystal cells of SnO2 with the different lanthanum doping quantities are calculated, and it shows that doped SnO2 has the higher electric conductivity and the good electro-catalytic property, energy band degeneration is intensified and the acceptor impurity energy level moves towards the direction away from the valence band maximum along with increasing of the doping concentration, the formation energy is lowest when the doping concentration is 1.39%, the electronic structure of SnO2 is most stable at the moment, and experiments verify that when the actual adding amount is 1.5%, the catalytic performance is best. According to the method, the performance of different systems of oxide electrodes doped with other rare earth or elements can be effectively predicted and analyzed according to the difference of doping elements and the different doped electrode systems.

Description

technical field [0001] The invention relates to the field of electrochemical treatment of organic industrial wastewater, in particular to a method for predicting the performance of a rare earth-doped modified titanium-based tin dioxide electrode. Background technique [0002] With the rapid development of my country's industrialization process, the massive discharge of industrial wastewater has made environmental pollution more and more serious. The top three pollutants are petroleum, volatile phenol and cyanide, all of which are typical "carcinogenic, teratogenic and mutagenic". "substance. These wastewaters have complex components and high concentrations of organic matter, most of which contain toxic, harmful and refractory substances, which are difficult to treat by traditional biochemical processes. [0003] As an environmentally friendly technology, electrochemical oxidation is considered to be an effective way to solve the problem of biodegradable organic wastewater du...

Claims

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Application Information

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IPC IPC(8): G06F19/00
CPCG16Z99/00
Inventor 毕强薛娟琴唐长斌于丽花郭莹娟李国平张晓
Owner XI'AN UNIVERSITY OF ARCHITECTURE AND TECHNOLOGY
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