Mechanical properties and multifunctionality of AlB2-type transition metal diborides

Transition metal diborides (TMdBs, P6/mmm, AlB2-type) have attracted much attention for decades, due to TMdBs can be conductors, superconductors, magnetism materials, and catalysts. The layered structure caused by the borophene subunit is the source of functions and also makes TMdBs a potential bank of Mbene. However, TMdBs also exhibit high hardness which is not supposed to have in the layered structure. The high hardness of TMdBs arises from covalent bonds of boron–boron (B–B) and strong p–d orbit hybridization of B and TM. While strong B–TM bonds will eliminate the layered structure which may damage the functional properties. Understanding the basic mechanism of hardness and function is significant to achieve optimal TMdBs. This work summarizes the basic properties of TMdBs including hardness, superconductor, and catalytic properties. It can be found that Young’s modulus (E) and Shear modulus (G) are beneficial for the hardness of TMdBs and the Poisson’s ratio is the opposite. Increasing the atomic radius of TM brings an improvement in the hardness of TMdBs before it reaches the highest value of 1.47 Å, beyond which hardness decreases. Besides, TMdBs also have excellent activity comparable with some noble metals for hydrogen evolution reaction, which is closely related to the d-band center. More importantly, higher valence electron concentrations were found to be adverse to the hardness and superconductivity of TMdBs and greatly affect their catalytic properties. This review is of guiding significance for further exploring the relationship between structures and properties of TMdBs.