Platinum (Pt) alloys are expected to overcome long-standing issues of Pt/C electrocatalysts for oxygen reduction reaction (ORR). Entangled with serious uncertainty in configurational and compositional information, the design of a promising multi-component electrocatalyst, however, has been delayed. Here, we demonstrate that a first-principle database-driven machine-learning approach is extremely useful for the purpose via exploring materials beyond the regime of pure quantum mechanical calculations. Guided by a computational ternary phase diagram we indeed experimentally synthesized a PtFeCu nanocatalyst with 2 g per batch capacity and measured its catalytic performance for ORR. Both our computation and experiment consistently demonstrate that PtFeCu is highly active due to the atomic distribution of Cu leading to beneficial modulation of surface strain and segregation. Strikingly, PtFehighCulow (776 μA cm−2Pt and 0.67 A mg−1Pt) exhibits not only 3-fold better specific and mass activities than Pt/C but also little performance degradation over the accelerated stress test.
|Number of pages||15|
|Publication status||Published - 2021 Sept 16|
Bibliographical noteFunding Information:
This work is funded by the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT (project no. 2013M3A6B1078882) and the R&D Collaboration Programs of Hyundai Motor Company. H.C. and E.L. contributed equally to this work. H.C. S.H.N. and B.H. planned the research. H.C. K.N. and S.H.N. designed and performed the simulations. E.L. designed and performed the experiments. H.C. E.L. S.H.N. and B.H. wrote the manuscript. H.C. E.L. K.N. J.-H.J. W.K. S.H.N. and B.H. analyzed the data. S.H.N. and B.H. supervised the research. A Korea patent application based on the technology described in this was granted to S.H.N. B.C. and H.C. (patent no. KR 10-2021-0037961). The other authors declare no competing interests.
This work is funded by the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT (project no. 2013M3A6B1078882 ) and the R&D Collaboration Programs of Hyundai Motor Company .
© 2021 Elsevier Inc.
All Science Journal Classification (ASJC) codes
- Organic Chemistry
- Physical and Theoretical Chemistry
- Chemistry (miscellaneous)