A method for quantitatively analyzing the photocatalytic performance of silver bromide clusters

A quantitative analysis, silver bromide technology, applied in the field of chemistry, can solve problems such as inability to measure

Inactive Publication Date: 2018-07-24
CHINA UNIV OF PETROLEUM (EAST CHINA)
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Problems solved by technology

The crystal structure of the catalyst can be simulated by the quantum chemical calculation method, the absorption spectrum of the catalyst crystal can be obtained, especially the position and composition of the valence band and conduction band of the crystal can be obtained, and the photocatalytic performance of the catalyst can be characterized quantitatively, which is It cannot be measured experimentally. At present, there have been reports in the literature on the photocatalytic performance characterization of semiconductor photocatalysts using quantum chemical calculation methods, but there is no research case for detailed determination and characterization of silver bromide clusters using this method.

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  • A method for quantitatively analyzing the photocatalytic performance of silver bromide clusters

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Embodiment Construction

[0020] The technical solutions of the present invention will be further described in detail below in conjunction with the accompanying drawings and specific embodiments.

[0021] Such as figure 1 As shown, a method for quantitatively analyzing the photocatalytic performance of silver bromide clusters includes the following steps:

[0022] (1) Cluster model construction and optimization

[0023] According to the existing silver bromide crystal structure data, import it into the Demol module in the Material Studio software to create the initial structure of the cluster model (such as spherical, cylindrical, etc.), and then perform structural optimization calculations and configuration optimization The sum energy calculation adopts the GGA method of quantum chemical density functional theory DFT, the electronic exchange potential adopts the PBE function, the electronic correlation function adopts DFT Semi-core Pseudopots, and the basis set adopts DNP to calculate the most stable...

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Abstract

The invention discloses a method for quantitatively analyzing the photocatalytic performance of silver bromide clusters. The method is based on quantum chemical density functional theory to characterize and measure the photocatalytic performance of silver bromide clusters. Through the structural research of silver bromide clusters , to determine its stable structure, and analyze the electronic structure, absorption spectrum, and positions of valence and conduction bands of silver bromide clusters according to the energy band theory, and finally determine its photocatalytic performance. Combined with relevant experimental research literature, a method for characterizing and measuring the photocatalytic performance of clusters is summarized. The method does not require any experiments, and can characterize the photocatalytic performance of silver bromide clusters only by using quantum chemical theoretical calculation; the method can be extended to the measurement and characterization of photocatalytic performance of other photocatalysts.

Description

technical field [0001] The invention belongs to the technical field of chemistry and relates to a method for quantitatively analyzing the photocatalytic performance of silver bromide clusters. Background technique [0002] Photocatalyst is a general term for chemical substances that can play a catalytic role under the excitation of photons. There are many methods for measuring its photocatalytic performance, such as: the photoactivity evaluation method of anatase coating film designed by Xu Qiuying of Harbin Institute of Technology, Japan Photocatalyst Association's "Photocatalyst Products Wet Decomposition Ability Determination Method", Taiwan Photocatalyst Industry Development Association "Photocatalyst Air Purification Efficiency Test Method" and so on. However, there are common problems such as complex experimental equipment, long time-consuming, and heavy interpretation of test results. [0003] At present, the more commonly used evaluation method for photocatalytic p...

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G01N21/31
Inventor 匙玉华赵联明丁秋月徐文彬郭文跃
Owner CHINA UNIV OF PETROLEUM (EAST CHINA)
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