A fast simulation calculation method for the change of catalytic performance of palladium metal

Abstract

The invention provides a rapid simulation calculation method for catalytic performance change of a palladium metal. The method comprises the steps of constructing a palladium metal atom and lithium niobate iron electron ball-and-stick model; calculating a total energy value of the palladium metal atom and lithium niobate iron electron ball-and-stick model; determining an interaction force, a mutual speed and a mutual position between particles by use of a dissipative particle dynamics method; setting the number of particles and deposition temperatures; carrying out two-dimensional processing on a lithium niobate iron electron, namely, constructing an N*N two-dimensional grid, and distributing each particle of the lithium niobate iron electron on crossing points of the two-dimensional grid;determining coverage positions of the palladium metal atom and the two-dimensional lithium niobate iron electron at different deposition temperatures according to the interaction force between the particles; and calculating a numerical value of a coverage ratio of the palladium metal atom which covers the lithium niobate iron electron at different deposition temperatures. With the rapid simulation calculation method for the catalytic performance change of the palladium metal, the change trend of a superficial area of the palladium metal atom at different temperatures and on different ferroelectric surfaces can be effectively predicted, and thereby predicating the change trend of the catalytic performance of the palladium metal atom along with the temperature change.

Description

technical field [0001] The invention belongs to the technical field of material science numerical simulation, and in particular relates to a fast simulation calculation method for palladium metal catalytic performance change. Background technique [0002] The research on the support of supported metal catalysts is a hot research topic in the scientific community today. Several commonly used catalyst supports are graphene, carbon nanofibers, γ-Al2O3, CeO2 nanotubes and polymer supports. There are a wide range of applications in the field of electronic devices, but the morphology prediction of clusters of gold atoms forming on the surface of ferroelectrics is still poor. There are few studies on the use of ferroelectrics as carriers. We use ferroelectrics as carriers to conduct simulation calculations on the effect of ferroelectrics as carriers on the catalytic activity of catalytic metals. Contents of the invention [0003] Aiming at the deficiencies of the prior art, the ...

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Problems solved by technology

[0002] The research on the support of supported metal catalysts is a hot research topic in the scientific community today. Several commonly used catalyst supports are graphene, carbon nanofibers, γ-Al2O3, CeO2 nanotubes and polymer supports. Wide range of applications in electronic devices, but few morphological predictions for the formation of clusters of gold atoms on ferroelectric surfaces

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