Adsorption of water molecules on pristine and defective NiPX${}_3$ (X: S, Se) monolayers

Abstract

Layered transition metal trichalcogenides MPX${}_3$ (M: transition metal; X: S, Se) demonstrate a wide spectrum of properties and are widely proposed as effective materials for the water splitting reactions. Among these materials, NiPX${}_3$ are the most promising ones due to the match their electronic structures for the oxygen and hydrogen evolution reactions. Here, we present first steps of a detailed theoretical description on the adsorption of water molecules on pristine and defected (chalcogen vacancies) surfaces of NiPX${}_3$ and show that in all cases a physisorption takes the place with adsorption energies do not exceeding $-650$\,meV and water dissociative adsorption is unfavourable. This work provides a general description for water molecules interaction with MPX${}_3$ and can serve as a basis for further studies on more complicated water/MPX${}_3$ reactions.

arXiv admin note: text overlap with arXiv:2112.12712