First-principles investigation of potential water-splitting photocatalysts and photovoltaic materials based on Janus transition-metal dichalcogenide/WSe₂ heterostructures

Abstract

In order to evaluate their potential for use in photocatalytic water splitting and photovoltaic solar cells, WSe2/JTMDC heterostructures with various stacking patterns are built. For the intended uses, the materials show promise.

Design of Electrocatalytic Janus WSeS/WSe2 Heterostructure Nanowall Electrodes with High Selectivity and Faradaic Efficiency for Nitrogen Reduction

“…Additionally, the p-d orbital hybridization can lead to enhanced binding strength between W and the coordinated N, as shown in Figure S21 in the Supporting Information. [24,25,54,64] Therefore, the effective adsorption of nitrogen on the WSeS/WSe 2 heterostructure resulted in an efficient NRR. UV-vis (Supporting Information) spectroscopy measurements and DFT calculations suggested that WSeS/WSe 2 heterostructure have an exceptional electrocatalytic ability with respect to the NRR, which is further supported by the fact that these heterostructures require less energy input for catalysis.…”

“…This enhances the interaction between the gases and the Janus monolayer, activating the basal plane and ultimately enhancing the catalytic activity. [ 25 ] Moreover, to confirm the feasibility of WS 2 , WSe 2 , and Janus WSeS/WSe 2 heterostructure nanowalls as catalysts for NRR, all samples were tested in N 2 ‐saturated surroundings using LSV. [ 54 ] The LSV curves in the N 2 ‐saturated solution display an enhanced current density compared to the Ar‐saturated solution, indicating that WS 2 , WSe 2 , and Janus WSeS/WSe 2 heterostructure nanowalls were active for the NRR.…”

“…[24] Furthermore, The investigation revealed that the physical properties of JTMD/TMD heterostructures can be effectively tuned by utilizing the WSSe/WSe 2 heterostructure, which also exhibits promising catalytic properties. [25] Nanostructured electrodes in 3D pos-sess roughness factors that are 10-1000 times higher compared to their 2D counterparts. [26][27][28] The 3D carbon skeleton also serves as an active and stable electrocatalyst for N 2 -to-NH 3 conversion, demonstrating favorable durability as well.…”