Topological Surface States and Catalytic Behavior: A density functional investigation of adsorption on Weyl semimetals

Topological phases of matter, known for their unique electronic properties, offer exciting potential for quantum information, spintronics, and thermoelectrics. However, their interaction with molecular systems, particularly for chemical catalysis, remains yet to be unraveled. A fundamental question persists: can these exotic topological materials catalyze chemical reactions with enhanced efficiency and selectivity? In this presentation, I will share our recent findings on the Weyl semimetal NbP and its role in the hydrogen evolution reaction, combining insights from Density Functional Theory (DFT) and tight-binding models to describe how topological surface states can influence elementary steps of catalytic processes.