Understanding thermal properties of the layered‐KVO 3 anode material from experiments and DFT calculations

Abstract Layered‐KVO 3 anode material has recently emerged as a promising candidate due to its structural flexibility and tunable ion‐transport mechanisms. The KVO 3 sample was synthesized through solid‐phase calcination and then comprehensively characterized. This study focuses on understanding thermal properties of the layered‐KVO 3 from experimental measurements and first‐principles calculations combined with anharmonic phonon renormalization, and quasi‐harmonic approximation (QHA). KVO 3 exhibits strong anisotropic thermal conductivity dominated by low‐frequency acoustic phonons along the c ‐axis, with minimal four‐phonon scattering at room temperature, indicating good thermal stability for energy applications. The molar heat capacity (Cp ) of KVO 3 for temperatures ranges 4–300 K and 300–750 K was experimentally measured through Physical Property Measurement System (PPMS) and differential thermal analysis (DTA). Variou s Cp expressions were used to fit the experimental data, reflecting the physical character in various temperature ranges. The third‐law entropy at 298.15 K was derived as 133.1 ± 4 J·mol −1 ·K −1 , and thermodynamic properties at elevated temperatures were calculated. The systematic trend on the heat capacity for all alkali metavanadates RVO 3 (R = Li, Na, K, Rb, and Cs) is observed, which can be further used to predict thermodynamic properties of complex compounds and solid solutions with unknown experimental data. The thermal properties of the KVO 3 offer valuable insights into the design, synthesis, and evaluation of its service performance.