In recent years, the correlation between the existence
of topological
electronic states in materials and their catalytic activity has gained
increasing attention, due to the exceptional electron conductivity
and charge carrier mobility exhibited by quantum materials. However,
the physicochemical mechanisms ruling catalysis with quantum materials
are not fully understood. Here, we investigate the chemical reactivity,
ambient stability, and catalytic activity of the topological nodal-line
semimetal AuSn4. Our findings reveal that the surface of
AuSn4 is prone to oxidation, resulting in the formation
of a nanometric SnO2 skin. This surface oxidation significantly
enhances the material’s performance as a catalyst for the hydrogen
evolution reaction in acidic environments. We demonstrate that the
peculiar atomic structure of oxidized AuSn4 enables the
migration of hydrogen atoms through the Sn–O layer with a minimal
energy barrier of only 0.19 eV. Furthermore, the Volmer step becomes
exothermic in the presence of Sn vacancies or tin-oxide skin, as opposed
to being hindered in the pristine sample, with energy values of −0.62
and −1.66 eV, respectively, compared to the +0.46 eV energy
barrier in the pristine sample. Our model also suggests that oxidized
AuSn4 can serve as a catalyst for the hydrogen evolution
reaction in alkali media. Additionally, we evaluate the material’s
suitability for the carbon dioxide reduction reaction, finding that
the presence of topologically protected electronic states enhances
the migration of hydrogen atoms adsorbed on the catalyst to carbon
dioxide.