Provided correct acknowledgement is given. If you are an author contributing to an RSC publication, you do not need to request permission To request permission to reproduce material from this article, please go to the These innovative findings provide valuable insights into understanding the origins of catalytic activity and guiding the design of carbon-based single-atom catalysts, appealing to a broad audience interested in energy conversion technologies and materials science.Įlucidating the impact of oxygen functional groups on the catalytic activity of M–N 4–C catalysts for the oxygen reduction reaction: a density functional theory and machine learning approach This study unveils the significant impact of OGs on MN 4 catalysts and pioneers design and synthesis criteria rooted in E g. The E g descriptor was identified as the primary factor characterizing Δ G *OOH_vac (accounting for 62.8% 4: R 2 = 0.9077, 4: R 2 = 0.7781). Machine learning analysis, including GBR, GPR, and LINER models, effectively guides the prediction of catalyst performance (with an R 2 value of 0.93 for predicting Δ G *OOH_vac in the GBR model). Furthermore, we explored the performance of the 4 system through charge and d-band center analysis, revealing the limitations of previous electron-withdrawing/donating strategies. Multiple oxygen combinations were constructed and found to be the true origin of MN 4 activity (for instance, the overpotential of 4 as low as 0.07 V). ![]() We established the following activity order for the 2eORR: for 4: 4 > CoN 4 > 4 > 4 > 4 > 4 > C 4 for 4: 4 > C 4 > 4 > FeN 4 > 4 > 4 > 4. This study employs advanced density functional theory (DFT) calculations to investigate the profound influence of OGs on ORR catalysis within MN 4 catalysts (referred to as 4, where M represents Fe or Co). However, MN 4 catalysts inherently introduce oxygen functional groups (OGs), intricately influencing the catalytic process and complicating the identification of active sites. In this endeavor, M–N 4–C single-atom catalysts (MN 4) have emerged as promising candidates due to their precise atomic structure and adaptable electronic properties. ![]() Efforts to enhance the efficiency of electrocatalysts for the oxygen reduction reaction (ORR) in energy conversion and storage devices present formidable challenges.
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |