The standard values (T = 298.15 K) of thermodynamic properties of hexagonal tungsten disulfide 2H-WS₂ were calculated from first principles using density functional theory and quasi-harmonic approximation with finite displacements in supercells. Local density approximation was chosen as the exchange-correlation functional and the calculation was performed without Van der Waals corrections. The calculated data are in good agreement, except for the enthalpy of formation, with reliable experimental results, eliminating the discrepancies between the experimental results from different sources and increasing the overall reliability of thermodynamic data for tungsten disulfide. Additionally, the data agreement suggests that greater attention should be paid to experimental studies of the phonon spectrum of 2H-WS₂, particularly in the Γ → K region of the low-energy dispersion, where the deviations between the calculation and inelastic neutron scattering are significant. The values of the heat capacity, entropy, and enthalpy of tungsten disulfide are recommended for incorporation into thermodynamic databases and practical application, and the parameters used to calculate these quantities are recommended as initial parameters in firstprinciples studies of the 2H-WS₂ properties related to the vibrational spectrum. The calculated value of ∆_fH°(2H-WS₂, 298.15 K) = –275 ± 0.5 kJ ∙ mole^–1 is about 10% below the median of the existing literature data and about 15% below the experimental result accepted as the most reliable. To improve the result, the calculation requires additional attention, for example, by the application of Van der Waals corrections or hybrid approximations to the exchange-correlation functional.

六边形二硫化钨2H-WS ₂的热力学性质的标准值（T = 298.15 K）是根据第一原理使用密度泛函理论和在超级电池中具有有限位移的准谐波近似计算得出的。选择局部密度近似作为交换相关函数，并且在没有范德华校正的情况下进行了计算。除了形成的焓以外，计算的数据具有良好的一致性，具有可靠的实验结果，消除了不同来源的实验结果之间的差异，并提高了二硫化钨热力学数据的整体可靠性。此外，数据一致性表明应更加关注2H-WS声子谱的实验研究_{如图2所示}，特别是在低能色散的Γ→K区域，其中计算和非弹性中子散射之间的偏差很大。建议将二硫化钨的热容量，熵和焓值纳入热力学数据库和实际应用中，并建议将用于计算这些量的参数作为与2H-WS ₂性质相关的第一性原理的初始参数。振动频谱。Δ的计算值_˚F H°（2H-WS ₂，298.15 K）= -275±0.5千焦耳∙摩尔^-1比现有文献数据的中位数低约10％，比公认的最可靠的实验结果低约15％。为了改善结果，该计算需要额外注意，例如，通过对交换相关函数应用范德华校正或混合逼近。