Comparative analysis of electronic, magnetic, catalytic properties of clusters (PS4, CrnPS4, AlnPS4, GanPS4, n=1 ∼ 3) based on density functional theory

Context The article presents a comparative study of the electronic, magnetic and catalytic properties of CrPS4, AlPS4, GaPS4 and their expanded structures. It is finally found that: When n = 2, 3, the internal electron mobility of the configurations is stronger than when n = 0,1. When n = 1, the five configurations, except configuration 1Cr((4)), are susceptible to both electrophilic and nucleophilic reactions at the same time. The configurations are more prone to nucleophilic reactions when n = 2 and 3, and the reaction sites are mainly located on the metal atoms; the more metal atoms, the more nucleophilic reaction sites. When the M atoms in the configuration are Al and Ga atoms, there is no big difference between the contribution of metal atoms and non-metal atoms to the magnetism in the configuration, while in the configuration containing Cr atoms, the metal atoms contribute more to the magnetism and mainly originate from the d-orbitals, which has better magnetic properties and greater application value. Configuration 2Cr((4)) and configuration 1Cr((2)) have better catalytic and adsorption activities and are most suitable as catalysts. Methods In the article, based on topological principles, density functional theory, B3LYP functional and def2-tzvp basis group and Gaussian16 quantum chemistry software were used to optimise the calculations of the clusters CrPS4, AlPS4, GaPS4 and their expanded configurations, with the most stable structure selected for each cluster, and finally, with the help of Multiwfn program, the required analytical data were obtained by assisting the calculations.

Automated summary

This article presents a comparative study of the electronic, magnetic and catalytic properties of CrPS4, AlPS4, GaPS4 and their expanded structures. The results show distinct differences in electron mobility, reaction characteristics and magnetism among different atoms and configurations. Configurations with Cr atoms exhibit better magnetic properties and catalytic activities.