Surface states of dual-atom catalysts should be considered for analysis of electrocatalytic activity

Weijie Yang, Zhenhe Jia, Binghui Zhou, Li Wei, Zhengyang Gao, Hao Li

Research output: Contribution to journalArticlepeer-review


Experimentally well-characterized dual-atom catalysts (DACs), where two adjacent metal atoms are stably anchored on carbon defects, have shown some clear advantages in electrocatalysis compared to conventional catalysts and emerging single-atom catalysts. However, most previous theoretical studies directly used a pristine dual-atom site to analyze the electrocatalytic activity of a DAC. Herein, by analyzing 8 homonuclear and 64 heteronuclear DACs structures with ab initio calculations, our derived surface Pourbaix diagrams show that the surface states of DACs generally differ from a pristine surface at electrocatalytic operating conditions. This phenomenon suggests that the surface state of a DAC should be considered before analyzing the catalytic activity in electrocatalysis, while the electrochemistry-driven pre-adsorbed molecules generated from the liquid phase may either change the electronic properties or even block the active site of DACs. Based on these results, we provide a critical comment to the catalyst community: before analyzing the electrocatalytic activity of a DAC, its surface state should be analyzed beforehand.

Original languageEnglish
Article number6
JournalCommunications Chemistry
Issue number1
Publication statusPublished - 2023 Dec

ASJC Scopus subject areas

  • Chemistry(all)
  • Environmental Chemistry
  • Biochemistry
  • Materials Chemistry


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