In this paper, the structure, electronic and optical properties of WSSe/MoSe2 and MoSe2/WSSe heterojunctions are studied by using density functional theory (DFT) and first principles. We find that WSSe/MoSe2 has high electron mobility (1131 cm2/Vs) and strong solar light absorption. It is worth noting that both WSSe/MoSe2 (17.0 %) and MoSe2/WSSe (14.3 %) have excellent power conversion efficiency (PCE), and the PCE of WSSe/MoSe2 is as high as 22.7 % through biaxial strain control, which can realize efficient optical energy conversion of optoelectronic devices. More interestingly, we have built the armchair WSSe/MoSe2 and MoSe2/WSSe self-powered optoelectronic detectors. Under the irradiation of linearly polarized light (LPL) and circularly polarized light (CPL), it is found that the photogalvanic effect photocurrent (Iph) will change sensitively with the polarization angle θ and photon energy, and the larger Iph be produced. This enhancement is of great significance to the design and development of self-powered optoelectronic detector. 

MoSe2 and WSSe heterojunction with exceptional power conversion efficiency and photogalvanic effect

We provide a comprehensive overview of the recent developments in the field of two-dimensional (2D) materials for energy conversion and storage applications. The focus of this review is the electronic...

Heterostructured 2D material-based electrocatalysts for water splitting

Fenton reaction is particularly effective for mineralizing stubborn organic pollutants due to the high oxidation potential of •OH with the green end product of H2O. However, exogenous addition of hydrogen peroxide (H2O2) is usually accompanied by the high operation risks and economic costs along with the storage and transportation of H2O2. Besides, inefficient activation of H2O2 due to the rapid accumulation of Fe3+ and slow regeneration of Fe2+ constrains the efficiency. Hence, heterogeneous catalysts that overcome those limitations by in-situ regenerating and activating H2O2 with high efficiency in the Fenton-like processes are promising alternatives to the conventional Fenton reactions. In this review, we give an overall summarization on the single-atom catalysts (SACs) attempted in the Fenton-like processes recently, and discuss their potential roles in the wastewater contaminant alleviation. Firstly, a brief introduction is made on the basic principles of H2O2 generation and activation in the Fenton-like processes, and the coordination environment of SACs is emphasized. Then, a detailed discussion on how the type of central metal sites and their coordination environment influence the catalytic performance from three perspectives: H2O2 activation, selective H2O2 generation via 2e− oxygen reduction reaction, and bifunctional SACs for electro-Fenton. After that, the recent advances on SACs catalyzed Fenton-like processes in the contaminant removal are introduced, and the kinetic perspective, influence of water quality, the stability and long-term performance, as well as the mass transfer and reactor scale up are discussed, respectively. Finally, the major challenges for the applications in real wastewater treatment are outlooked. 

Single-atom catalysts-based Fenton-like processes for water contaminant management: a review

Exploring the mechanisms of catalytic performance enhancement for HER and OER on nickel film by incorporating antimony atoms: DFT study and experimental validation

Designing stable, low‐cost yet highly active electrocatalysts is crucial for overall water splitting, representing a promising approach for clean energy generation. In this work, periodic density functional theory calculations are applied to investigate, for the first time, the possibility of activating the inert basal surfaces of 2H‐MoTe2 monolayers by N‐ or P‐doping for overall electrocatalytic water splitting. The results show that both N‐ and P‐doping significantly change the surface charge distribution and electronic band structure of 2H‐MoTe2. In addition, the doping‐induced structural disorder generates more active sites, leading to improved electrochemical activities for both hydrogen and oxygen evolution reactions (HER and OER). Especially, N‐doped 2H‐MoTe2 (4 × 4 × 1) exhibits a better OER catalytic performance with a small overpotential of 1.82 eV (vs normal hydrogen electrode), while both N‐ and P‐doped MoTe2 monolayers exhibit outstanding HER catalytic performance with a Gibbs free energy of the hydrogen adsorption ( ΔGH=−1.03 eV\[\Delta {G_H} = - 1.03\:eV\] for N‐doped MoTe2 and ΔGH=−0.86 eV\[\Delta {G_H} = - 0.86\;eV\] for P‐doped MoTe2) smaller than that of pristine 2H‐MoTe2 ( ΔGH=1.83 eV$\Delta {G_H} = 1.83\:eV$ ). The study provides an effective strategy for regulating the electroactivity of layered transition metal dichalcogenides for enhanced overall water splitting.

Activating the Basal Planes in 2H‐MoTe2 Monolayers by Incorporating Single‐Atom Dispersed N or P for Enhanced Electrocatalytic Overall Water Splitting

Single-atom dispersed Cu or Co on 2H-MoS2 monolayer for improving electrocatalytic activity of overall water splitting

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Single-atom dispersed Cu or Co on 2H-MoS2 monolayer for improving electrocatalytic activity of overall water splitting