Establishing stability of the novel layered ternary tri-chalogenide materials: Emergence of a new generation of earth abundant HER catalysts

Energetic and structural stability of thirteen novel ternary transition metal tri-chalcogenide layers, claimed to be promising catalysts for hydrogen evolution reaction (HER), are studied. Detailed analyses of electronic structure, and mechanical and phonon properties establish that ten out of the thirteen materials are stable. Further analyses establish that these are chemically in the same class as the known layered ternary transition metal tri-chalcogenide materials. These lead us to claim that it should be possible to synthesize these materials experimentally, thus enlarging the list of candidate materials that can replace platinum as HER catalysts.

Automated summary

The energetic and structural stability of thirteen novel ternary transition metal tri-chalcogenide layers, proposed as potential catalysts for hydrogen evolution reaction (HER), are investigated. Detailed analysis suggests that ten out of the thirteen materials possess stability, and they are chemically similar to known layered ternary transition metal tri-chalcogenide materials. These findings indicate the possibility of synthesizing these materials experimentally, expanding the list of potential replacements for platinum as HER catalysts.