Mechanisms insight into oxygen reduction reaction on sulfur-doped Fe–N2 graphene electrocatalysts

Partial Oxidation of NO by H2O2 and afterward Reduction by NH3-Selective Catalytic Reduction: An Efficient Method for NO Removal

“…Nitrogen oxides (NO and NO 2 ), as a major gas pollutant, will cause acid rain, smog, and other secondary pollutants. A number of technologies have been developed to control NO emissions, such as selective non-catalytic reduction, , selective catalytic reduction (SCR), − wet scrubbing, absorption, , and so on. ,− Nowadays, NH 3 -SCR is widely used as the commercial technology to remove NO x in stationary and mobile sources. ,− The commercial catalyst used in NH 3 -SCR system is V 2 O 5 /TiO 2 -based catalyst, such as V 2 O 5 –WO 3 /TiO 2 and V 2 O 5 –MoO 3 /TiO. Current vanadium-based catalysts exhibit high deNO x activity at the temperatures above 300 °C, but their activity will rapidly drop with decreasing temperature.…”

Role of heteroatom-doping in enhancing catalytic activities and the stability of single-atom catalysts for oxygen reduction and oxygen evolution reactions

“…A series of S-doped TM–N–C SAC (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) structures were designed to investigate the catalytic properties and stability of the catalysts. Since the site of S is somewhat uncontrollable and the corresponding formation energy values for different structures are at the same level, 41 there are multiple possible S-doping sites in S-doped TM–N–C SACs. Thus, in the structures of each TM–N–C SAC, all the possible S-doping sites were considered in the modeling of this work, including single doping sites of S replacing the C or N atom and a double site of S replacing two N atoms, as shown in Fig.…”

“…For Ti, Ni and Cu, the structures with the lowest ORR and OER overpotential are the same. To demonstrate the formation stability in terms of thermodynamics, the formation energies of these screened structures were calculated by: 41 Δ E f = E stru − E g + mμ C + nμ N − kμ S − μ TM where E stru is the free energy of the screened S-doped TM–N–C SAC structure, E g is the energy of pristine graphene cell, μ C , μ N , μ S , and μ TM are the chemical potential of C, N S and TM atoms, respectively, and the coefficients ( m , n , and k ) of the corresponding chemical potential represent the number of atoms included in the formation process. To intuitively determine the role of S-doping on the thermodynamic formation process, the formation energies of S-doped TM–N–C SACs are compared with those of S-undoped TM–N–C SACs.…”

Theoretically Insight into Co and S Pairs Dispersed on N‐Doped Graphene: Promising Bifunctional Electrocatalysts for Oxygen Reduction/Evolution Reactions

“…This design focused primarily on Fe, Co, and Ni, which have been demonstrated to possess excellent ORR/OER activities. [15][16][17][18][19][20] Four non-metals, B, O, S, and P, were selected to form 12 SACs with the formula MX@N 6 (M = Ni, Co, and Fe; X = P, S, O, and B). The influence of non-mental on the catalytic performance of MX@N 6 was studied in detail.…”