Unraveling the pH-dependent oxygen reduction performance on single-atom catalysts

Through meticulous analysis of over 100 M-N-C catalyst structures and comprehensive energetic assessments spanning more than 2000 data sets, the researchers uncovered a pH-dependent evolution in the catalytic activity of these materials. Contrary to previous assumptions, the study revealed a nuanced response of M-N-C catalysts to varying pH levels, with some exhibiting remarkable stability and performance across acidic and alkaline environments.

The research also highlighted the intricate interplay between the catalyst's composition and its performance, elucidating factors influencing selectivity for different reaction pathways. By synthesizing a diverse array of M-N-C catalysts and subjecting them to rigorous experimental testing, the team validated their theoretical predictions, affirming the accuracy of their models in predicting key catalytic parameters.

"Our findings represent a significant milestone in the quest for efficient and sustainable catalytic materials," points out Li. "By unraveling the pH-dependence, selectivity, and versatility of M-N-C catalysts, we are paving the way for the development of next-generation catalysts with unprecedented performance and applicability."

Given that pH dependence in electrocatalysis is very common, Li and his colleagues hope to extend this successful model to a variety of catalytic reactions moving forward. "We want to enhance the precision of catalytic theoretical models to enable better screening for high-performance and stable catalysts," adds Li.