Theoretical study of the oxygen reduction reaction on Ni‐N‐C and Co‐N‐C catalysts derived from ZIF ‐8

Abstract

With industrial development and environmental deterioration, fuel cell catalysts have attracted the attention of scientists. Traditional platinum-based catalysts have been unable to meet research and commercial needs due to their expensive and unstable characteristics; so, it is necessary to find a replacement for platinum-based catalysts. Metal-nitrogen-carbon catalysts have gradually become popular due to their low cost and easy availability. In this paper, we designed 15 catalysts through ZIF-8 and identified four catalysts through the calculation of E HOMO , E LUMO , ΔE,and Fukui index. By calculating the ORR path of these four catalysts, we found that (C 3 N 2 H 3 ) 2 Ni and (C 3 N 2 H 3 ) 3 Co were excellent ORR catalysts. For (C 3 N 2 H 3 ) 6 Co 2 , we have designed four paths. However, we found that two of the four paths did not converge under set parameters. We speculated that the two nonconvergent paths may be suitable for ORR, hoping that our calculation will bring new possibilities to nonnoble metal catalysts.Advanced catalysts, with advantages of low cost, efficient activity, and high stability for the slow oxygen reduction reaction (ORR), are essential for energy conversion devices, such as the fuel cell. 1 Until now, Pt-based materials are still the most efficient ORR catalyst. However, Pt-based materials face major commercialization challenges including high cost, limited resources, poor durability, and tolerance to poisoning. [2][3][4] Therefore, it is necessary to find nonprecious metal-based catalysts with low price, high activity, and high stability instead of the Pt catalyst. 5,6 Transition metal-nitrogen-carbon materials (M-N-C,

Mechanism research reveals the role of Fen (n = 2–5) supported C2N as single-cluster catalysts (SCCs) for the non-oxidative propane dehydrogenation in the optimization of catalytic performance

“…Therefore, this site is active enough to serve as the most suitable adsorption site. 39,40 The values of the Fukui function analysis of each Fe atom on Fe n -C 2 N (n = 2-4) are remarked in Fig. 5 and the position with the largest index is taken as the best adsorption site.…”

Recent Advances in ZIF‐Derived Atomic Metal–N–C Electrocatalysts for Oxygen Reduction Reaction: Synthetic Strategies, Active Centers, and Stabilities

“…The center metal atoms play a major catalytic role by interacting directly with the intermediate molecule of ORR. Consequently, tuning the center metal atoms will significantly influence the intrinsic electrocatalytic activity of M-N-C. [97,98] For the strong electronic interactions between the coordinated atoms and the center metal atoms, the intrinsic activity will also be regulated by adjusting these coordinated atoms. Heteroatoms like S and P, which are known as environmental atoms, can be facilely doped into the carbon matrixes.…”

Key problems of the deep Earth

“…At shallower depth of 1000 km (40 GPa), Liu et al . [ 5 ] found that H 2 O induced oxidation of ferropericlase to form Fe 2 O 3+δ with a new hexagonal structure. Both reactions result in further oxygen enrichment beyond the already highly oxidized slab materials in the deep mantle environment.…”