Single Ni atom embedded Janus WSSe monolayer as a cost-effective electrocatalyst for oxygen evolution reaction

Designing cost-effective oxygen evolution reaction (OER) electrocatalysts is of great significance for achieving the renewable energy conversion of complete water splitting. Herein, in the light of the first-principles methods, a series of new OER electrocatalysts (Fe-, Co- and Ni-WSSe) are designed with single Fe, Co and Ni atoms embedded in Janus WSSe monolayer (ML) with S or Se vacancy. It indicates that the single Fe, Co and Ni atoms can stably embed Janus WSSe ML with S/Se vacancy and prominently modify the structural, electronic and magnetic properties of the systems. From the calculated Gibbs free energies, Ni-WSSe presents the prominent OER catalytic activity among the pristine Janus WSSe ML and Fe-, Co- and Ni-WSSe systems due to its minimum overpotential of 0.53 V. The high OER catalytic activity of Ni-WSSe stems mainly from the synergistic effect of the Ni atom and the Janus WSSe ML. Present findings suggest that embedding appropriate single transition-metal (TM) atoms is an effective strategy to boost the catalytic activity of Janus WSSe ML for OER, which would facilitate the development of the cost-effective OER electrocatalysts for clean energy conversion.