The topological flat band (TFB) at the charge neutrality point (CNP) has attracted much recent interest for its physical properties in realizing exotic quantum states, while its implication on materials’ chemical properties remains largely unknown. Here, we predict the TFB@CNP in two-dimensional covalent and metal organic frameworks (COFs and MOFs) can enhance catalysis. Using density-functional theory and tight-binding calculations, we show that in a class of COFs and MOFs underlined by a diatomic kagome lattice model, TFB@CNP can be designed by tuning the relative intra- and interkagome lattice hopping in correlation with electron filling. Remarkably, using hydrogen evolution reaction as an example, we illustrate that the catalytic activity of abundant active sites in COFs and MOFs can be significantly enhanced when they are involved in forming the TFB@CNP. Our findings open a promising direction that integrates topological physics with reaction chemistry in the new platform of high-performance TFB-enhanced catalysis.

Close

PrevNext

View figure in article

• Chemical kinetics, dynamics & catalysis
• Electronic structure
• Flat bands
• Metal-organic framework
• Density functional calculations
• Tight-binding model