Strain engineering in single-atom catalysts: GaPS₄ for bifunctional oxygen reduction and evolution

Abstract

It is critical to design rational oxygen evolution/reduction reaction (OER/ORR) electrocatalysts for the fuel cell and metal-air battery. We report here a theoretical study on 34 kinds of transition metal...

Theoretical Insights on the Charge State and Bifunctional OER/ORR Electrocatalyst Activity in 4d-Transition-Metal-Doped g-C3N4 Monolayers

“…As a result, the data points of Δ G *OOH and Δ G *OH can be well correlated. In particular, the slope and intercept of our designed SACs agree well with those of the SACs revealed by Xu et al (0.91 and 3.14, respectively) and Liu et al (1.02 and 3.12, respectively) . These results indicate that Δ G *OH can serve as an independent variable to describe the OER and ORR activity of the 4d-TM N @C 54 N 71 and 4d-TM int @C 54 N 72 systems.…”

The GaPS2Se2 monolayer: a novel stable 2D Janus semiconductor with anisotropic properties for spontaneous water splitting under the irradiation of solar light

“…As depicted in Fig. 3, the maximum of Young's modulus reaches 29.09 N m −1 at 90°, while the minimum is lower to 9.04 N m −1 at 0°, much larger than GaPS 4 (16.29/3.76 N m −1 ) but lower than the represented 2D smaller than that of graphene (336 N m −1 ), suggesting that the GaPS 2 Se 2 monolayer is harder than GaPS 4 44 and softer than graphene. 47 Besides, Poisson's ratio also varies from 0.05 to 0.34.…”

“…In our previous work, the obtained lattice constants of GaPS 4 are a = 8.20 and b = 12.05 Å, in line with the theoretical calculation. 43,44 After constructing the out-of-plane asymmetric GaPS 2 Se 2 monolayer (replacing 8 S atoms with Se atoms, forming the S-Ga/P-Se Janus structure), the obtained lattice of GaPS 2 Se 2 is a = 7.96 and b = 12.35 Å, respectively, which changed little compared with the GaPS 4 layer, and the origin is the inducing of Se atoms.…”

Recent advances in Ru-based electrocatalysts for oxygen evolution reaction

“…91,92 This approach has emerged as a powerful tool for improving the performances of various electrocatalysts. 93–95 For example, Du et al took the advantage of the laser-ablation-in-liquid technique to create strain by introducing grain boundaries into activity enhanced Ru OER catalysts. 62 The prepared Ru catalyst with numerous grain boundaries operates at a low overpotential of 202 mV for the OER in acidic media, which is 100 mV lower than that of commercial RuO 2 (305 mV) (Fig.…”