The surface electrons play an important role in heterogeneous catalysis. Here I will present a “states-filling” model, derived from the surface electronic structure, to understand the hydrogen evolution activity of transition metal dichalcogenides. This insight leads to the prediction and experimental verification that H-NbS2 and H-TaS2 are highly surface-active catalysts superior to H-MoS2 etc that are only edge-active. They also demonstrate unusual self-optimizing performance owing to the weak interlayer interaction and high basal-plane activity.<br/>Finally, I will discuss an important but often-neglected factor in modeling electrocatalysis of 2D materials: the charge due to the match between the Fermi level and the applied potential. This highlights the necessity to elucidate the catalytic mechanism by incorporating charge effects.

Understanding and engineering surface electrons for electrocatalysis

256th National Meeting (2018)

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