Simulation Study on CrSO Monolayer Materials with Anode Defects in Lithium-Ion Batteries
Based on the first-principle research approach,the lithium-ion batteries performance of Janus-type CrSO materials containing defects has been systematically studied.The results show that among the CrSO materials containing defects,the defect type of O-replacement S(CrSO-Os)is the most stable one.In CrSO-Os materials,lithium shows a strong stability,indicating that CrSO-Os materials may have a high theoretical capacity.By simulating the multi-lithium adsorption process,the theoretical capacity of the Cr-SO-Os material is found to be 1 576 mAh/g,and the open-circuit voltage varies with a favorable trend.The diffusion energy barrier of Li on the surface of CrSO-Os is predicted to be 0.18 eV by transition state search which is much lower than that of commercial graphene,indicating that it has good ion transport properties.In addition,it can be seen that the band gap of CrSO-Os monolayer material is 0.04 eV ac-cording to the electronic structure calculation results,which becomes metal after adsorbing Li,suggesting good electronic conducting properties.In conclusion,it can be seen that the CrSO-Os material is expected to be a potential anode material for lithium-ion batteries,and meanwhile the results of this study can pro-vide a reliable theoretical basis for subsequent related experiments.
lithium-ion batteryanode materialfirst principledefective material
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