A newly-explored Pd-based nanocrystal for the pH-universal electrosynthesis of H2O2

Chengyong Yang, Shuxing Bai, Zhiyong Yu, Yonggang Feng, Bolong Huang, Qiuyang Lu, Tong Wu, Mingzi Sun, Ting Zhu, Chen Cheng, Liang Zhang, Qi Shao, Xiaoqing Huang

Research output: Journal article publicationJournal articleAcademic researchpeer-review

31 Citations (Scopus)


For the generation of hydrogen peroxide (H2O2), a robust electrocatalyst with high activity, selectivity and stability under pH-universal conditions is a formidable challenge. Herein, Pd4Se nanoparticles (NPs) have been proposed as a highly active, selective and durable electrocatalyst for H2O2 production over a wide pH range for the first time. In particular, the Pd4Se NPs show superior H2O2 production selectivities of 93.5%, 89.7%, and 86.7% in 0.1 M HClO4, 0.1 M KCl and 0.1 M KOH electrolytes, respectively. Density functional theory (DFT) calculations reveal that Se incorporation prevents the O[dbnd]O early-cleavage issue by suppressing the excessive electronegativity of the Pd sites. In addition, a strong p-d repulsive correlation shifts the Pd-4d band towards the electron-depleting centre, allowing near-barrier-free electron transfer and facilitating [OOH-] stabilization. Owing to a high energy barrier of the dissociation of [OOH-], the four-electrons oxygen reduction pathway is significantly suppressed for high H2O2 selectivity. The Pd4Se NPs are also highly stable, with only a 2.4%, 9.6% and 3.4% decrease for H2O2 selectivity in 0.1 M HClO4, 0.1 M KCl and 0.1 M KOH electrolytes, respectively, after 5000 cycles, which shows that these NPs are a unique and robust Pd-based electrocatalyst for H2O2 generation under pH-universal conditions.

Original languageEnglish
Article number106480
JournalNano Energy
Publication statusPublished - Nov 2021


  • HO electrosynthesis
  • High selectivity
  • P-d coupling
  • PH-universal
  • SePd alloy

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • General Materials Science
  • Electrical and Electronic Engineering


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