Theoretical screening of group IIIA-VIIA elements doping to promote hydrogen evolution of MoS2 basal plane

Electrocatalytic activity of a β-Sb two-dimensional surface for the hydrogen evolution reaction

“…From the perspective of theoretical calculation, the stability of the doped structure can be preliminarily judged by substituting the energy of atoms and various structures into the formation energy formula. Here we conduct theoretical simulations according to the methods mentioned in the references: 52,53 E (form) = E D n @Sb − ( E d n + nE D ) ( n = 1, 2, 3, and 4)where the E D n @Sb and E d n are the total energy of the β-Sb monolayer doped with D atoms and D-deficient β-Sb monolayer, respectively. The E D is the energy of a single D atom (D = N, P, As, O, S, Se, and Te), which can be obtained from the corresponding most stable phase of the unit cell or gas molecule.…”

The Pivotal Role of s‐, p‐, and f‐Block Metals in Water Electrolysis: Status Quo and Perspectives

“…Reproduced with permission. [ 259 ] Copyright 2021, Elsevier. L) Schematic illustration of the photothermal coupling of Ni–W–B/CC electrode.…”

“…Intriguingly, in Ge 3 @MoS 2 , the Ge atoms act as electron donors toward MoS 2 and increase its conductivity. [ 259 ] The unique coexistence of electron‐poor and electron‐rich regions near the Ge atoms enables the adsorption of “free” H radicals (Figure 9J,K) for which the barrier is even lower than that of the commercial Pt/C catalyst. The latter work is expected to stimulate more research toward optimization of other 2D materials through doping with metalloids for efficient HER.…”

“…The top view and side view of the 3D charge density difference plots for Ge 3 @MoS 2 J,K) H-adsorbed Ge 3 @MoS 2 -H. Reproduced with permission. [259] Copyright 2021, Elsevier. L) Schematic illustration of the photothermal coupling of Ni-W-B/CC electrode.…”

“…Copyright 2019, The Royal Society of Chemistry. The top view and side view of the 3D charge density difference plots for Ge 3 @MoS 2 J,K) H-adsorbed Ge 3 @MoS 2 -H. Reproduced with permission [259]. Copyright 2021, Elsevier.…”