A molecular design strategy to enhance hydrogen evolution on platinum electrocatalysts

Kaiyue Zhao, Ningyao Xiang, Yu-Qi Wang, Jinyu Ye, Zihan Jin, Linke Fu, Xiaoxia Chang, Dong Wang, Hai Xiao () and Bingjun Xu ()
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Kaiyue Zhao: Peking University
Ningyao Xiang: Tsinghua University
Yu-Qi Wang: Beijing National Laboratory for Molecular Sciences
Jinyu Ye: Xiamen University
Zihan Jin: Peking University
Linke Fu: Peking University
Xiaoxia Chang: Peking University
Dong Wang: Beijing National Laboratory for Molecular Sciences
Hai Xiao: Tsinghua University
Bingjun Xu: Peking University

Nature Energy, 2025, vol. 10, issue 6, 725-736

Abstract: Abstract Design of electrode–aqueous interfaces for hydrogen evolution reactions (HERs) is crucial to developing improved electrolysers. Modifications at the surface of electrodes have been employed to accelerate HER, but effective guiding principles are lacking. Here we establish a molecular design strategy to enhance HER activity in alkaline media by up to 50 times by introducing an organic overlayer on Pt electrodes. We find that enhancement of HER activity by organic adsorbates is correlated with their binding energies to Pt electrodes; binding energy could be tuned by changing the number of aromatic rings and hydrophilicity of the adsorbates. Density functional theory calculations suggest that the overlayer led to a decrease in the d-band centre, resulting in weakened H adsorption, which mitigated its overbinding on Pt. Importantly, we demonstrate the enhancing effect of the 2,2′-bipyrimidine overlayer on Pt/C in a water electrolyser with a membrane electrode assembly configuration, confirming its effectiveness on the device level.

Date: 2025
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DOI: 10.1038/s41560-025-01754-4

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