Surface Curvature Effect on Dual-Atom Site Oxygen Electrocatalysis

Research output: Contribution to journalLetterResearchpeer-review

Documents

  • Preprint

    Submitted manuscript, 1.38 MB, PDF document

  • Fulltext

    Final published version, 2.35 MB, PDF document

Improved oxygen electrocatalysis is crucial for the ever-growing energy demand. Metal-nitrogen-carbon (M-N-C) materials are promising candidates for catalysts. Their activity is tunable via varying electronic and geometric properties, such as porosity. Because of the difficulty in modeling porosity, M-N-Cs with variable surface curvature remained largely unexplored. In this work, we developed a realistic in-pore dual-atom site M-N-C model and applied density functional theory to investigate the surface curvature effect on oxygen reduction and evolution reactions. We show that surface curving tailors both scaling relations and energy barriers. Thus, we predict that adjusting the surface curvature can improve the catalytic activity toward mono- and bifunctional oxygen electrocatalysis.

Original languageEnglish
JournalACS Energy Letters
Volume8
Issue number3
Pages (from-to)1330-1335
Number of pages6
ISSN2380-8195
DOIs
Publication statusPublished - 2023

Bibliographical note

Publisher Copyright:
© 2023 The Authors. Published by American Chemical Society.

ID: 340843986