(3oq) Designing Metal Boride Electrocatalysts

Boron exhibits extensive polymorphism, giving rise to a diverse range of structural motifs and chemical behaviors in both elemental and compound forms. In the context of metal borides, the composition and arrangement of boron atoms critically influence their structural stability, electronic properties, and catalytic reactivity. We start with bulk metal diborides, and look into how boron arrangements can be tuned by B-enriching treatment. The surface B arrangement are found to be highly dynamic under adsorbate coverage, with significant kinetic trapping in metastable regimes. The emergence of two-dimensional (2D) boron-based materials, particularly MBenes—boron analogs of MXenes—has further expanded the structural and chemical diversity of metal borides. We then move on to 2D metal boride layers (MBene) which exhibit exotic chemical reactivity and fluxionality of both geometry and electronic structure upon adsorption, which can unlock a greater design space in catalysis and functional devices. The interplay between boron’s polymorphic nature and its interaction with metal component governs the stability and functionality of these materials, necessitating a deeper understanding of their structure-property relationships.

Research Interests: Theoretical Chemistry, Computational Catalysis, Materials Informatics, AI4Science, Statistical Mechanics

Teaching Interests: Kinetics, Thermodynamics, Molecular Simulation, any Introductory level course in chemical/material science