Machine learning-assisted study on the thermal transport properties of two-dimensional M3(C6O6)2 (M = Fe, Co, Ni) materials

, respectively. The differences in thermal conductivity primarily arise from variations in phonon relaxation times, which can be elucidated by examining the three-phonon scattering phase space. Further analysis of bond strengths reveals that the strong bonding between Fe and O impedes phonon propagation through the oxygen atoms, resulting in lower lattice thermal conductivity. Our work provides a fundamental reference for understanding thermal transport in two-dimensional MOF.