Surface Curvature Effect on Dual-Atom Site Oxygen Electrocatalysis

Ritums Cepitis; Nadezda Kongi; Jan Rossmeisl; Vladislav Ivaništšev

doi:10.1021/acsenergylett.3c00068

Surface Curvature Effect on Dual-Atom Site Oxygen Electrocatalysis

ACS Energy Lett. 2023 Feb 7;8(3):1330-1335. doi: 10.1021/acsenergylett.3c00068. eCollection 2023 Mar 10.

Authors

Ritums Cepitis¹, Nadezda Kongi¹, Jan Rossmeisl², Vladislav Ivaništšev²

Affiliations

¹ Institute of Chemistry, University of Tartu, Ravila 14a, 50411 Tartu, Estonia.
² Department of Chemistry, Center for High Entropy Alloy Catalysis, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen, Denmark.

Abstract

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.