Table 2 A summary of the strategies for designing MOFs with low/high thermal conductivities.
From: High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity
For High Thermal Conductivity |
|---|
• Use high density (> 1.0 g cm−3), small pores (< 10 Å), and small void fraction (~0.5) |
• Use 4-connected square planar metal-based nodes to connect the organic linkers in a perpendicular orientation |
• Keep the mass mismatch between the node and the linker in the range of 250–500 g mol−1. Use lighter building blocks (nodes and linkers) |
• The thermal conductivity can be improved in a particular direction by aligning the bonded atoms parallel to it and reducing the number of perpendicular bonded interactions. This is facilitated when 4-connected square planar nodes are used |
• MOF structures can be designed to maximize thermal conductivity in the two directions by sacrificing in the third direction. Several topologies (cdm, cdz, cdn, qdl, ukk) in our database possess this feature |
• Use short, linear organic linkers (e.g., oxalate, acetylenedicarboxylate) |
• Topology (particularly 4-connected networks) has a significant impact on thermal conductivity |
For Low Thermal Conductivity |
• Use large pores (> 30 Å) and high void fractions (> 0.88) |
• Increasing only the pore size is usually sufficient to achieve a low thermal conductivity |
