Evaluating the Oxygen Electrode Reactions of La Single-Atom Catalysts with the N/C Coordination Effect

Density Functional Theory Calculations to Increase the Efficiency of Oxygen Electrode Catalysts from Ytterbium Single Atom Catalysts Using Nitrogen Solid Supports

“…Considering the small interatomic distance on graphene and the larger atomic radius of ytterbium, traditional atomic substitution methods are not suitable for loading ytterbium into graphene. 24 Therefore, a graphene structure model with a four-vacancy defect is designed, and ytterbium is loaded into the defect active center of graphene (Figure 1). The red part in the upper right corner of the figure represents the four carbon atoms we removed to form a four-vacancy defect.…”

“…Here, the 5 × 5 × 1 graphene is used for constructing the catalyst model and a vacuum layer of 1.50 nm is introduced to minimize interlayer interaction and ensure the accuracy of theoretical results. Considering the small interatomic distance on graphene and the larger atomic radius of ytterbium, traditional atomic substitution methods are not suitable for loading ytterbium into graphene . Therefore, a graphene structure model with a four-vacancy defect is designed, and ytterbium is loaded into the defect active center of graphene (Figure ).…”

“…Single atom catalysts as a research hotspot in the field of electrochemistry, which exhibit catalytic behaviors different from those of nanoparticles. , In recent years, the search of non-noble metal single-atom catalysts (SACs) has been of great interest to researchers, not only in experiments but also in theory. − SACs refer to isolated individual atoms dispersed as active sites on the carrier. Compared to traditional catalysts, SACs exhibit unique characteristics such as interatomic interactions, excellent catalytic performance, and reaction selectivity. − They can effectively overcome the limitations of noble metal catalysts, and they are promising candidates for oxygen electrode catalysts. It is worth noting that the transformation of metal nanoparticles into atomic form necessitates considering the stability of the catalysts to prevent atom aggregation during the catalytic process .…”