Method for predicting absorption property of MgO nano-cluster surface vapor state deposition transition metal Au and Pt in absorbing CO molecules

Abstract

The present invention discloses a method for predicting the chemical absorption property of MgO nano-cluster surface vapor state deposition transition metal Au and Pt in absorbing CO molecules. The B3LYP method of the density functional theory (DFT) is effectively used to perform structural optimization on the following models of an absorption system: A: Mg909/Au/CO model, B: Mg909/Pt/CO model, C: Mg908/Au/CO model and D: Mg908/Pt/CO model. Output information comprising bond lengths, bond angles, dihedral angles, adsorption energy, front lines and the like can be simulated more conveniently and rapidly by using a computer, so that interference from other substances can be avoided, thereby acquiring calculated simulation data values more accurate than experimental data; absorption energy values in a series of absorption systems can be acquired to predict the absorption capability of the absorption system with respect to CO molecules; and structural optimization of future nano-MgO materials is performed, to enable the future nano-MgO materials to have advantages of a high adsorption rate, quick response, a large adsorption capacity and the like, and play important roles in environmental protection and resource conservation.

Description

technical field [0001] The invention relates to a method for predicting the adsorption property of gaseously deposited transition metals Au and Pt on the surface of MgO nano-clusters to adsorb CO molecules, and belongs to the category of quantum chemical calculation. Background technique [0002] Nowadays, the application of MgO nanomaterials has received extensive attention, especially for its important catalytic role in many chemical reactions. In addition, MgO nanomaterials can also play an important role as the carrier of other catalysts, such as using MgO as a carrier to intercalate transition metals (such as Au, Ru, Pt, Pd, Ag, Ni, Cu) in the gaseous state, thereby generating the following MgO-supported Au / MgO and Pt / MgO catalysts can catalyze CO, etc. 2 The oxidation reaction converts toxic and harmful gases into non-toxic and harmless substances through catalysis and chemical reactions. Due to its special structure, MgO nanomaterials have the advantages of fast ads...

AI Technical Summary

Problems solved by technology

In the prior art, surface defects of MgO materials can be observed by characterization means such as SEM scanning electron microscope, but in experiments and applications, it is not possible to specifically study the influence of different defect sites on material applications

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