Optimized 2D nanostructures for catalysis of hydrogen evolution reactions

Electrochemical water splitting can produce hydrogen without harmful emissions. However, the need for more cheap and efficient catalysts presents a significant bottleneck for this technology. With a diverse chemical composition and electronic properties, transition metal dichalcogenides have been extensively investigated for catalysing hydrogen evolution reactions. Major approaches to enhance these materials’ activity are based on increasing active site counting and enhancing their intrinsic activity, which can be achieved by doping. In this work, we performed ab initio calculations to investigate the catalytic activity of pristine and Pt-doped 1 T-TiSe 2 . Our results show that basal plane transition metal sites are meta-stable for adsorption, while chalcogen sites are most favourable. Furthermore, catalytic activity was enhanced after the Pt introduction, as indicated by the change in the ∆G towards zero. Nonetheless, Pt sites exhibited the best activity among the investigated sites. Graphical abstract