Adsorption and dissociation of H2S on Mo2C(001) surface-A first-principle study

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

“…The C-H bond length and the bond angle of the CH 4 molecule were about 1.097 Å and 109.500 • , respectively. These values are consistent with the literature [42,43]. IG was constructed using a supercell of 6 × 6 (72 atoms) with a vacuum distance of 20 Å and a slab position of −10 Å to avoid interactions between adjacent layers and the establishment of monolayer graphene.…”

H2S adsorption and decomposition on the gradually reduced α-Fe2O3(001) surface: A DFT study

“…Mulliken atomic charge analysis indicates that H 2 S molecule acts as electron donor with 0.04 e transferring to the pure α-Fe 2 O 3 (001) surface, similar phenomenon also occurs on Mo 2 C(001) [60] surface. To further analyze the adsorption mechanism, partial density of state (PDOS) for the S atom and Fe active site of the perfect and reduced α-Fe 2 O 3 (001) surfaces before and after H 2 S adsorption were compared in Fig.…”

The structural feature of Ni–Al-LDH nanosheets and their adsorption performance for ethyl mercaptan from methane gas

“…13(a), it is observed that the total density of states of EM after adsorption moves toward the negative energy level, indicating that EM can be stably adsorbed on Ni-Al-LDH-NS. 64 Fig. 13(b) shows that after EM was adsorbed by Ni-Al-LDH-NS, the 3s and 3p orbitals of S moved to negative energy levels, indicating that the S atom lost electrons in the adsorption process.…”