Machine-learning-accelerated design of high-performance platinum intermetallic nanoparticle fuel cell catalysts

Peng Yin, Xiangfu Niu, Shuo-Bin Li, Kai Chen, Xi Zhang, Ming Zuo, Liang Zhang () and Hai-Wei Liang ()
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Peng Yin: University of Science and Technology of China
Xiangfu Niu: Tsinghua University
Shuo-Bin Li: University of Science and Technology of China
Kai Chen: Tsinghua University
Xi Zhang: University of Science and Technology of China
Ming Zuo: University of Science and Technology of China
Liang Zhang: Tsinghua University
Hai-Wei Liang: University of Science and Technology of China

Nature Communications, 2024, vol. 15, issue 1, 1-10

Abstract: Abstract Carbon supported PtCo intermetallic alloys are known to be one of the most promising candidates as low-platinum oxygen reduction reaction electrocatalysts for proton-exchange-membrane fuel cells. Nevertheless, the intrinsic trade-off between particle size and ordering degree of PtCo makes it challenging to simultaneously achieve a high specific activity and a large active surface area. Here, by machine-learning-accelerated screenings from the immense configuration space, we are able to statistically quantify the impact of chemical ordering on thermodynamic stability. We find that introducing of Cu/Ni into PtCo can provide additional stabilization energy by inducing Co-Cu/Ni disorder, thus facilitating the ordering process and achieveing an improved tradeoff between specific activity and active surface area. Guided by the theoretical prediction, the small sized and highly ordered ternary Pt2CoCu and Pt2CoNi catalysts are experimentally prepared, showing a large electrochemically active surface area of ~90 m2 gPt‒1 and a high specific activity of ~3.5 mA cm‒2.

Date: 2024
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DOI: 10.1038/s41467-023-44674-1

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