Method for quantitative analysis of photocatalytic performance of silver bromide cluster
A quantitative analysis, silver bromide technology, applied in the field of chemistry, can solve problems such as inability to measure
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[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] like 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 st...
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