Constructing MoS2/g-C3N4 heterojunction with enhanced oxygen evolution reaction activity: A theoretical insight

Super-Hydrophilic Hierarchical Ni-Foam-Graphene-Carbon Nanotubes-Ni2P–CuP2 Nano-Architecture as Efficient Electrocatalyst for Overall Water Splitting

“…However, the P atom at the Ni 2 P side (P@Ni 2 P) has a very small negative free energy (−0.04 eV), which is closer to ∼0, even compared to that of the reported Pt (111) surface (−0.085 eV), indicating an excellent catalytic active site for HER. , All the free energy values of the H adsorption intermediates of different sites are listed in Table S13. To gain fundamental insight into the nature of the high activity and reaction mechanism, the free energy of OER intermediates (HO*, O*, and HOO*) was calculated . The free energy changes of these intermediates on Ni and Cu sites of Ni 2 P–CuP 2 heterostructure are shown in Figure d and those of the P@CuP 2 /P@Ni 2 P sites are shown in Figure S32 at an equilibrium potential of U = 1.23 V. All the free energy change values of the intermediates are listed in Table S14.…”

Ultrafast Interlayer Charge Separation, Enhanced Visible‐Light Absorption, and Tunable Overpotential in Twisted Graphitic Carbon Nitride Bilayers for Water Splitting

“…From Figure 6b, it is found that the lowest overpotential of OER in Structure 350 is 0.476 V (orange zone, under bias U = 1.23 V), which is much lower than the corresponding value (≈1.5 V) of monolayer or untwisted bilayer Compared with other 2D catalysts, our results are also competitive. For example, the HER overpotentials of transition metal dichalcogenides such as MoS 2 , ZrS 2 , and NbS 2 are respectively 2.15, 0.88, and 0.31 V. [39] The HER overpotentials of MXene materials Ti 3 C 2 O 2 and Mo 2 TiC 2 O 2 are respectively 0.13 and 0.058 V. [40] The OER overpotentials of MoS 2 and Ti 3 C 2 O 2 are respectively 2.53 and 1.99 V. [41,42] The regiondetermined adsorption energies of the intermediate species on the twisted bilayer result in selectable reaction barriers, which will help photo-electrocatalytic or electrocatalytic water splitting.…”

Composites of MoS2 Nanosheets and Graphitic Carbon Nitride Nanosheets for Photocatalytic Mercury Removal

“…Compared to g-C 3 N 4 and MoS 2 individuals, there exists a slight shift in the characteristic peaks of their composites due to the formation of the heterojunction structure (Figure S4). The XPS characterization results reveal that the MoS 2 /g-C 3 N 4 composite material is synthesized successfully. , …”

“…The XPS characterization results reveal that the MoS 2 /g-C 3 N 4 composite material is synthesized successfully. 27,28 The optical properties of the developed photocatalyst were characterized by UV−vis. Figure 3a shows the UV−vis diffuse reflection absorption patterns of g-C 3 N 4 and MoS 2 /g-C 3 N 4 samples.…”