posted on 2024-01-02, 23:03authored byZhaolin Fang, Shuyuan Li, Yunjiang Zhang, Yaxin Wang, Kong Meng, Chenyu Huang, Shaorui Sun
The oxygen reduction reaction (ORR)
and the oxygen evolution
reaction
(OER) are crucial for the conversion of clean energy. Recently, dual-metal-site
catalysts (DMSCs) have gained much attention due to their high atom
utilization, stronger stability, and better catalytic performance.
An advanced method that combines density functional theory (DFT) and
machine learning (ML) has been employed in this study to investigate
the adsorption free energies of adsorbates on hundreds of potential
catalysts, with the aim of screening for catalysts that are highly
active for the ORR and OER. The result of this study is that 30 DMSCs
with ORR activity superior to Pt, 10 DMSCs with OER activity superior
to RuO2, and 4 bifunctional catalysts for the OER and ORR
are identified. This work provides guidance for the rational selection
of metals on DMSCs to prepare catalysts with a high electrocatalytic
performance for renewable energy applications.