Molybdenum disulfide (MoS2) is a promising anode material due to its layered structure and high theoretical capacity of 670 mAh/g, provided by both intercalation and conversion reactions[1]. However, due to the low electrical conductivity and poor reversibility of the conversion reaction, pure MoS2 requires modification, the simplest of which is doping. Doping of MoS2 can improve target parameters by increasing electronic conductivity and introducing additional lithium-ion storage sites [2]. Nitrogen is an attractive dopant element due to its availability and ease of incorporation into the MoS2 structure using existing synthetic methods. Previous studies have demonstrated improved cycling stability and capacity characteristics upon nitrogen doping. However, since the capacity of pristine MoS2 is mainly attributed to sulfur released after the conversion reaction, the role of nitrogen in improving MoS2 performance remains unclear. Experimental separation of the factors affecting the target parameters of N-MoS2 is difficult, which is why this study was carried out using computational methods. Density functional theory and molecular dynamics were used to investigate the effect of nitrogen heteroatom doping of MoS2 on the interaction of monolayers and 3D matrices with lithium. Thermodynamically favorable positions of heteroatoms in MoS2 layers were determined for nitrogen contents ranging from 1.9 to 12.5 at%, along with their effect on the electronic structure of the monolayer. It was shown that the incorporation of nitrogen into the MoS2 structure does not promote additional Li-ion accumulation in the interlayer space, but improves the conductivity of the matrix. An increase in nitrogen concentration favors the 1T phase of MoS2 due to a lower energy barrier, which may contribute to the material's stability during cycling [3]. This work was supported by the Russian Science Foundation, project No. 23-73-00048. [1] Stephenson T. et al. Lithium ion battery applications of molybdenum disulfide (MoS2) nanocomposites // Energy Environ. Sci. The Royal Society of Chemistry, 2013. Vol. 7, ¹ 1. P. 209–231. [2] Kotsun A.A. et al. Effect of molybdenum disulfide doping with substitutional nitrogen and sulfur vacancies on lithium intercalation // J. Alloys Compd. 2023. Vol. 947. P. 169689. [3] Alekseev V. A., Okotrub A. V., Bulusheva L. G. Theoretical insight into lithiation of N-doped molybdenum disulfide // Appl. Surf. Sci. 2025. Ñ. 165493.