H, OH and COOH functionalized magnesium phthalocyanine as a catalyst for oxygen reduction reaction (ORR) – A DFT study

DFT study on a fluorine-functionalized nitrogen- and boron-doped triangulene as an electrocatalyst for the oxygen reduction reaction

“…Therefore, the overall free energy variation of the four hydrogenation processes for F–N-tri and F–B-tri molecules occurs at −4.65 and −4.25 eV, which is within the limit of −4.92 eV. 26,66 Overall, it can be summarized that the F–N-tri molecule can be used as an effective catalyst for PEMFC applications.…”

“…[15][16][17] From previous density functional theory (DFT) studies, we observed that catalysts such as metal oxides, graphene quantum dots, 18 transition metals such as iron (Fe) [19][20][21] and cobalt (Co) 22,23 and substituted graphene derivatives 24 demonstrate enhanced electrocatalytic activity. 25,26 In particular, heteroatoms such as nitrogen (N) [27][28][29][30][31][32][33] and boron (B) 34 when doped with graphene 35 show good catalytic activity in the oxygen reduction reaction (ORR) occurring in fuel cells. [36][37][38] The ORR process in fuel cells can occur in two different pathways, 10,39 the two-electron and four-electron pathways.…”

Green synthesis of benzimidazole derivatives by using zinc boron nitride catalyst and their application from DFT (B3LYP) study

“…The energy level of the highest-occupied molecular orbital (E HOMO ) and lowest-unoccupied molecular orbital (E LUMO ) energies, along with the E HOMO-LUMO gap is an important parameter [ 43 ] to evaluate the reactivity of 3f . The HOMO-LUMO plot is given in Figure 9 .…”

Elucidating the Correlation between ORR Polarization Curves and Kinetics at Metal–Electrolyte Interfaces

“…However, its applications are restricted to certain metals such as Au, Ag, and Cu with nonsmooth surfaces only. Although SHINERS detects the key intermediates of the ORR, it cannot elucidate the origin of the high overpotential, slow kinetics, and the rate-determining step. , Moreover, due to an insufficient experimental understanding of the ORR kinetic process, most theoretical calculations focus on the ORR thermodynamics. − Therefore, a more accurate theoretical method could expound the reaction kinetics and predict the catalyst performance. In general, kinetic parameters usually evaluate ORR activity in experiments, including the half-wave potential ( U 1/2 ) obtained from the linear sweep voltammetry and the slope of the Tafel plot. , However, in the prior theoretical studies − the overpotential of the potential-determining step is used to evaluate the ORR activity, leading a discrepancy in the ORR activity evaluation between theoretical thermodynamics computations and experimental kinetic measurements.…”