Insights into the thermal conductivity of MOF-5 from first principles.

ABSTRACT: Metal-organic frameworks (MOFs) have been extensively studied in many fields due to their abundant porous structures. The mechanism underlying the thermal conduction properties of MOFs, which plays an essential role in a wide variety of applications such as adsorbents and thermoelectric devices, remains elusive. It is also highly desirable to achieve the efficient modulation of thermal conductivity in MOFs via experimentally accessible methods such as metal substitution and strain engineering. In this work, we perform first-principles calculations to investigate the thermal transport properties of MOF-5, a representative prototype of MOFs. We find an ultralow thermal conductivity (κ) of 0.33 W m^-1 K^-1 at room temperature, in excellent agreement with the

SUBMITTER: Zhang S 

PROVIDER: S-EPMC9043571 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature