Toward Deeper Understanding of Electrode Processes at Solid–Liquid Interfaces Through Integrated Experiment, Simulation and Machine

Speaker: Professor Ken Sakaushi, National Institute for Materials Science and University of Tsukuba

In the era of carbon neutrality, the development of highly-active yet selective electrocatalysts composed of affordable elements is of great importance. This remains a grand scientific challenge, as our fundamental understanding of electrochemistry is still limited. Historically, it has taken decades to clarify even well-known observations, such as the volcano plot, while challenges persist in fully elucidating proton-coupled electron transfer.

However, with the pressing mandate to achieve carbon neutrality by 2050, time has become a critical constraint. Here, we present several approaches to accelerate the discovery of electrochemical materials and elucidate microscopic electrode processes at electrified solid–liquid interfaces. We contend that both avenues are indispensable and should be jointed: an in-depth understanding of electrochemical fundamentals is essential for the rational design of high-performance electrocatalysts with on-demand elements, while the development of such electrocatalysts, in turn, facilitates deeper insights into microscopic electrode processes.

To this end, we respectively employed data-science to expedite the identification of promising electrocatalysts, and state-of-the-art computational techniques to unravel the complex microscopic behaviours of electrified solid–liquid interfaces.In this talk, several key findings from our research team that exemplify these approaches will be showcased.

Related publications

(1) W. Hoisang, K. Sakaushi, Current Opinion in Electrochemistry, 36, 101136, 2022
(2) K. Sakaushi, Physical Chemistry Chemical Physics, 22, 11219-11243, 2020
(3) K. Sakaushi, T. Kumeda, S. Hammes-Schiffer, M. M. Melander, O. Sugino, Physical Chemistry Chemical Physics, 22, 19401-19442, 2020
(4) K. Sakaushi, Physical Chemistry Chemical Physics, 22, 11219-11243, 2020
(5) K. Sakaushi, W. Hoisang, R. Tamura, ACS Central Science, 9, 2216–2224, 2023
(6) M. Wang, A. Ishii, K. Sakaushi, ACS Energy Letters, 10, 22-29, 2025
(7) T. Kumeda, L. Laverdure, K. Honkala, M. M. Melander, K. Sakaushi, Angewandte Chemie International Edition, 62, e202312841, 2023
(8) M. Wang, K. Sakaushi, Angewandte Chemie International Edition, 64, e202419823, 2025