The sustainable cyclic process of water molecule dissociation on the boron-functionalized graphene monovacancy: First-principles study

Effects of Doped N, B, P, and S Atoms on Graphene toward Oxygen Evolution Reactions

“…Also, from RDF data, we observe a stronger correlation of O w with the doped material as compared to the adjacent carbon atoms. Bader charge analysis of B-doped graphene has confirmed the increase of charge density in the surrounding carbon atoms and B acquiring extreme positive charge density; also, because of its electron-donating ability (p-type), it can transfer 0.47 electrons to the C on the graphene surface . Thus, B dopant can act as an active site, confirming our finding.…”

“…There are very few experimental and theoretical studies concerning the effect of graphene surface solely doped with P or S on the OER catalysis. Sulfur, phosphorous, and boron , are proven to be excellent dopants on graphene-based materials for bifunctional electrocatalysis. The comparison of these observed values with the energy barrier of the 3rd step of the undoped graphene catalytic cycle, that is, 21.19 ± 0.51 kcal mol –1 , unveils the fact that nitrogen is least appropriate for increasing the efficiency of graphene as an OER catalyst.…”

Efficient direct conversion of methane into methanol on CuZn hetero-diatomic catalysts with certain coordination spheres: a DFT study

“…The noun “atomic charge” is used to provide a realistic and objective description of the actual state of charge of atoms. The atomic charges were obtained from the Bader charge analysis, 26–28 where the positive (+) and negative (−) atomic charges indicate the decrease and increase in total valence electrons.…”

Switch effect on controlled water splitting by biaxial strain regulating the promising two-dimensional Janus X2PAs (X = Si, Ge and Sn) photocatalyst

“…Thus far, 2D photocatalytic materials, such as graphene, transition metal dichalcogenides (TMDC), AgBiP 2 Se 6 , MoSi 2 N 4 and some heterostructures, have attracted growing interest. [4][5][6][7][8][9][10][11][12][13] Most of the reported 2D photocatalytic materials possess a symmetric structure in the vertical direction, which is adverse to the separation of the photogenerated electrons and holes. 14 2D materials with Janus geometry have garnered much attention for their new properties arising from the broken outof-plane symmetry.…”