Atomistic Site Control of Pd in Crystalline MnO2 Nanofiber for Enhanced Electrocatalysis

Mengmeng Liu, Shang Hu, Yaojia Zhang, Chuyi Zhao, Wenqian Jiang, Chunhong Qi, Xiaohang Zhu, Pengpeng Qiu, Yu Sun, Kenichi Kato, Yonghui Zhao, Xiaopeng Li, Miho Yamauchi, Wei Luo

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


Oxides supported precious metals have wide applications in (electro-)catalysis. Although single atom dispersion is known as the most efficient metal utilization strategy, the dependence of the catalytic activity on different sites consisted of various anchoring sites for single atoms is largely unknown. Here, the electrocatalytic activities of crystalline α-MnO2 with atomistic Pd locating at different sites including substitutional, tunnel, and surface-bound sites are first predicted, and then experimentally validated by applying different synthetic methods including hydrothermal reaction and impregnation-calcination. The quantum chemistry calculations together with experimental characterization suggest that substitutional Pd/MnO2 possesses higher activity than the other samples due to the favorable geometric and electronic structures. Substitutional Pd can work synergistically with vicinal Mn sites toward cleavage of O-O bonds. This work provides a comprehensive understanding on the impact of atomistic anchoring site and advances the reliable control over the electrocatalytic performance of oxide-supported single atoms.

Original languageEnglish
Article number2002060
JournalAdvanced Materials Interfaces
Issue number8
Publication statusPublished - 2021 Apr 23


  • Pd single atoms
  • crystalline MnO nanofibers
  • density functional theory
  • oxygen reduction reaction


Dive into the research topics of 'Atomistic Site Control of Pd in Crystalline MnO2 Nanofiber for Enhanced Electrocatalysis'. Together they form a unique fingerprint.

Cite this