Electrocatalysis informatics assisted design of highly disordered ternary alloy aerogel for efficient methanol oxidation

The rational design of advanced methanol oxidation reaction (MOR) electrocatalysts can significantly enhance the catalytic activity and performance of direct methanol fuel cells (DMFCs). Herein, the electrocatalysis informatics-assisted design electrocatalysts for MOR is firstly conducted by combining machine learning based on 616 experimental data points with first-principles calculations. Guided by this theoretical insight, a highly disordered PtRuPd alloy aerogel is prepared via a facile one-pot synthetic strategy. The obtained electrocatalyst demonstrates excellent mass activity of 2.42 A·mg_Pt^-1 and specific activity of 7.13 mA·cm^-2 for MOR, which is considerably higher than that of most Pt-based catalysts. The self-supported ultrathin anode catalyst layer (~6.3 μm) integrated into a membrane electrode assembly exhibits the mass-specific power density of 92.9 W·g_Pt^-1 at 65 °C for DMFC operation, surpassing that of recently reported Pt-based catalysts. This work offers a promising approach to exploring a digitalization and intelligent cross-scale design route for MOR electrocatalysts.