Decoupling the HOR enhancement on PtRu: Dynamically matching interfacial water to reaction coordinates

Platinum-ruthenium (PtRu) alloys are notable for their catalytic activity and durability in the hydrogen oxidation reaction (HOR). However, the mechanisms behind their superior performance compared to pure Pt are not fully understood. Research has identified many factors influencing HOR activity, including initial hydrogen binding energy, OH affinity driving the bifunctional mechanism, and factors like hydrogen bond (H-bond) network rigidity, connectivity, and interfacial water orientation. These complexities of the interfacial catalytic reaction present significant challenges in understanding the underlying mechanisms and achieving more precise enhancements in catalytic activity.

Recently, the research team led by Prof. Zidong Wei and Li Li at Chongqing University has made new progress in elucidating the electrocatalytic mechanism of the alkaline HOR. Their work reveals, at the atomic scale, that the synergistic matching between the active sites of PtRu alloys and the interfacial water structure significantly reduces the solvent reorganization energy, thereby enhancing the HOR activity under alkaline conditions. The results have been published in the Chinese Journal of Catalysis (DOI: 10.1016/S1872-2067(25)64785-1).

This work employs density functional theory calculations, ab initio molecular dynamics simulations, and microkinetic modeling to reveal that, under alkaline conditions, the PtRu(111) interface achieves higher HOR activity than Pt(111) by a dynamically matching between the spatial distribution of active sites and the interfacial water orientation and H-bond network, which markedly reduces the solvent reorganization energy in the Volmer step. It highlights the crucial regulatory role of interfacial water orientation and H-bond networks in governing electrocatalytic reaction kinetics.

About the journal

Chinese Journal of Catalysis is co-sponsored by Dalian Institute of Chemical Physics, Chinese Academy of Sciences, and Chinese Chemical Society, and it is currently published by the Elsevier group. This monthly journal publishes in English timely contributions of original and rigorously reviewed manuscripts covering all areas of catalysis. The journal publishes Reviews, Accounts, Communications, Articles, Highlights, Perspectives, and Viewpoints of high scientific value that help in understanding and defining new concepts in both fundamental issues and practical applications of catalysis. Chinese Journal of Catalysis ranks among the top six journals in Applied Chemistry with a current SCI impact factor of 17.7. The Editors-in-Chief are Profs. Can Li and Tao Zhang.

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