Two-dimensional transition metal chalcogenides are promising materials for gas sensors. In this work, we investigate using methods first principles and compare the activity of hexagonal (MX2-H), triclinic (MX2-T'), and non-stoichiometric M2X3 (where M = Mo, W and X = S, Se) two-dimensional metal chalcogenides in the presence of an H2O2 molecule. Charge transfer, adsorption energy, and electron localization function were calculated for various adsorption structures. As a result, it was shown that during the adsorption of H2O2, physical adsorption mainly occurs. The lowest adsorption energies were observed in MoS2-T', WSe2-T' and W2Se3 materials, which is indicating that they may be more efficient in gas sensitive applications.
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