Surface Curvature Effect on Dual-Atom Site Oxygen Electrocatalysis

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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.

OriginalsprogEngelsk
TidsskriftACS Energy Letters
Vol/bind8
Udgave nummer3
Sider (fra-til)1330-1335
Antal sider6
ISSN2380-8195
DOI
StatusUdgivet - 2023

Bibliografisk note

Funding Information:
V.I. and J.R. acknowledge the Danish National Research Foundation Centers of Excellence, The Center for High Entropy Alloys Catalysis (Project DNRF149), and the Independent Research Fund Denmark, grant no. 0217-00014B. V.I. receives funding from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie grant agreement no. 101031656. This research was also supported by the Estonian Research Council grant PSG250 and by the EU through the European Regional Development Fund (TK141, “Advanced materials and high-technology devices for energy recuperation systems”).

Funding Information:
V.I. and J.R. acknowledge the Danish National Research Foundation Centers of Excellence, The Center for High Entropy Alloys Catalysis (Project DNRF149), and the Independent Research Fund Denmark, grant no. 0217-00014B. V.I. receives funding from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska–Curie grant agreement no. 101031656. This research was also supported by the Estonian Research Council grant PSG250 and by the EU through the European Regional Development Fund (TK141, “Advanced materials and high-technology devices for energy recuperation systems”).

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

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