|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Approaches to Materials for Energy Applications
||Tuning Thermal Conductivity of Metal-Organic–Frameworks
||Luping Han, Wenxi Huang, Agnieszka Truszkowska, P. Alex Greaney
|On-Site Speaker (Planned)
Metal-organic framework materials (MOFs) are nanoporous materials with amazing potential for application in vehicular hydrogen storage systems. However, the poor thermal conductivity of the adsorption bed (MOFs) in the systems limits their gas storage utility. Central to the performance of the MOF is its ability to withdraw heat from the absorbed working gas. Our research is to understand the fundamental processes of heat transport both within MOF-5 and across interfaces between grains of MOF-5. Here we show that intercalating a gas into the framework of MOF-5 can produce a more than 25-fold increase in the MOF’s thermal conductivity, although the gas itself is condensed on the framework and carries little heat. Analysis of the MOF’s vibrational spectrum shows that the intercalated gas adds vibrational coupling in the framework. These result suggest exciting mechanisms for externally tuning thermal conductivity in these materials. Acknowledgments: NSF, ACS PRF and XSEDE.