Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
Founded at 2009

Study of potassium intercalation in the graphene / MoS2 structure

I.V. Chepkasov

Katanov Khakass State University

DOI: 10.26456/pcascnn/2021.13.639

Short communication

Abstract: Using modern ab-initio calculations, in this work, we systematically studied the intercalation of potassium atoms into a hybrid two-layer graphene/MoS2 structure. In the course of the study, concentrations of potassium atoms were determined at which the formation energy is negative. So, in particular, when the concentration of potassium atoms (in relation to molybdenum atoms) is not more than x=0,43, formation of a layer of potassium atoms between the graphene/MoS2 layers is energetically favorable. Beginning with the concentration of potassium atoms x>0,75, an increase in the distance between the graphene and MoS2 layers is observed, which further leads to destruction of the structure. Calculation of charges showed that a potassium atom at low concentrations gives up about 0,8–0,85 electrons, 0,35 of which flow on carbon atoms, and 0,4–0,5 to molybdenum disulfide. Calculation of the difference in electron densities showed that the bond between the layers of graphene, molybdenum and potassium disulfide has a covalent nature.

Keywords: potassium-ion batteries, anodes, intercalation, transition metal dichalcogenides, graphene, density functional theory

  • Ilya V. Chepkasov – Ph. D., Docent, Department of Software and Computer Engineering, Katanov Khakass State University


Chepkasov, I.V. Study of potassium intercalation in the graphene / MoS2 structure / I.V. Chepkasov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2021. — I. 13. — P. 639-645. DOI: 10.26456/pcascnn/2021.13.639. (In Russian).

Full article (in Russian): download PDF file


1. Xu J., Dou Y., Wei Z. et al. Recent progress in graphite intercalation compounds for rechargeable metal (Li, Na, L, Al)‐ ion batteries, Advanced Science, 2017, vol. 4, issue 10, art. no. 1700146, 14 p. DOI: 10.1002/advs.201700146.
2. Janek J., Zeier W.G. A solid future for battery development, Nature Energy, 2016, vol. 1, no. 9, art. no. 16141, 4 p. DOI: 10.1038/nenergy.2016.141.
3. Wang Z., Selbach S.M., Grande T. Van der Waals density functional study of the energetics of alkali metal intercalation in graphite, RSC Advances, 2014, vol. 4, issue 8, pp. 4069-4079. DOI: 10.1039/C3RA47187J.
4. Wang Z., Ratvik A.P., Grande T., Selbach S.M. Diffusion of alkali metals in the first stage graphite intercalation compounds by vdW-DFT calculations, RSC Advances, 2015, vol. 5, issue 21, pp. 15985-15992. DOI: 10.1039/C4RA15529G.
5. Chen Y.M., Yu X.Y., Li Z., Paik U., Lou X.W.D. Hierarchical MoS2 tubular structures internally wired by carbon nanotubes as a highly stable anode material for lithium-ion batteries, Science Advances, 2016, vol. 2, issue 7, art. no. e1600021, 8 p. DOI: 10.1126/sciadv.1600021.
6. Shao X., Wang K., Pang R., Shi X. Lithium intercalation in graphene/ MoS2 composites: first-principles insights, The Journal of Physical Chemistry C, 2015, vol. 119, issue 46, pp. 25860-25867. DOI: 10.1021/acs.jpcc.5b06441.
7. Larson D.T., Fampiou I., Kim G., Kaxiras E. Lithium intercalation in graphene–MoS2 heterostructures, The Journal of Physical Chemistry C, 2018, vol. 122, issue 43, pp. 24535-24541. DOI: 10.1021/acs.jpcc.8b07548.
8. Massaro A., Pecoraro A., Muñoz-García A.B., Pavone M. First-principles study of Na intercalation and diffusion mechanisms at 2D MoS2 /graphene interfaces, The Journal of Physical Chemistry C, 2021, vol. 125, issue 4, pp. 2276-2286. DOI: 10.1021/acs.jpcc.0c10107.
9. Hosaka T., Kubota K., Hameed A.S., Komaba S. Research development on K -ion batteries, Chemical Reviews, 2020, vol. 120, issue 14, pp. 6358-6466. DOI: 10.1021/acs.chemrev.9b00463.
10. Tang W., Sanville E., Henkelman G. A grid-based Bader analysis algorithm without lattice bias, Journal of Physics: Condensed Matter, 2009, vol. 21, no. 8, art. № 084204, 7 p. DOI: 10.1088/0953-8984/21/8/084204.

⇐ Prevoius journal article | Content | Next journal article ⇒