The charge effects on the hydrogen evolution reaction activity of the defected monolayer MoS₂

Abstract

Doping engineering has proven to be an effective way to tune the hydrogen evolution reaction (HER) activity of MoS2. Introducing these defects could cause the overall charge imbalance of MoS2,...

Rational design of single transition-metal atoms anchored on a PtSe2 monolayer as bifunctional OER/ORR electrocatalysts: a defect chemistry and machine learning study

“…This suggests that the bifunctional OER/ORR electrocatalytic activities of Mn@PtSe 2 are unsatisfactory. From the above, we arrive at a similar conclusion to that of previous researchers 40 that the OER/ORR activity of PtSe 2 is influenced not only by the anchored TM species, as previously believed, but also by the formation energies, charge state, and position of defects in the Fermi level.…”

“…On the other hand, Zhang et al highlighted the impact of defect charges on chemical reactions by exploring whether hydrogen adsorption Gibbs free energy is indeed affected by the charge state of MoS 2 . 40 Although the defect charge can significantly affect the energy of the reaction, the interactions between point defects and electrocatalytic activity, especially in single atoms anchored on the PtSe 2 monolayer (TM@PtSe 2 ), have been less investigated. Therefore, it is necessary to examine the effect of defect charge states on the electrocatalytic activity of TM@PtSe 2 , which is the highlight of this work.…”

Strain and defect-engineering on the basal plane of ultra-large MoS2 monolayers attached onto stretchable gold electrodes

“…81 The enhancement of HER activity due to edge-like defects in MoS 2 monolayers is well-documented. 81–83 However, it may be surprising that curvature effects have very little effect in enhancing HER. To understand this behavior, we performed DFT calculations to understand the similar electrocatalytic activity between rigid and corrugated (not stretched) MoS 2 monolayers.…”

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

“…In this study, the bifunctional OER/ORR activity of defected g-C 3 N 4 is not only influenced by the doped 4d-TM species but also by formation energies, charge state, and Fermi level's position of defects, which agree with the previous study. 53 As shown in Figure 1c,d, under N-rich and C-rich conditions, the formation energies of Ag int @C 54 N 72 are higher than the other defects in the whole range of Fermi levels, suggesting that it is unstable in g-C 3 N 4 . Moreover, it can be seen that the η Bi of Ag int 1+ @C 54 N 72 and Ag int 2+ @C 54 N 72 are 7.57 and 5.91 V, respectively, higher than those of other electrocatalysts (Figure 3b).…”