Surface Curvature Effect on Dual-Atom Site Oxygen Electrocatalysis
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Surface Curvature Effect on Dual-Atom Site Oxygen Electrocatalysis. / Cepitis, Ritums; Kongi, Nadezda; Rossmeisl, Jan; Ivaništšev, Vladislav.
In: ACS Energy Letters, Vol. 8, No. 3, 2023, p. 1330-1335.Research output: Contribution to journal › Letter › Research › peer-review
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TY - JOUR
T1 - Surface Curvature Effect on Dual-Atom Site Oxygen Electrocatalysis
AU - Cepitis, Ritums
AU - Kongi, Nadezda
AU - Rossmeisl, Jan
AU - Ivaništšev, Vladislav
N1 - Publisher Copyright: © 2023 The Authors. Published by American Chemical Society.
PY - 2023
Y1 - 2023
N2 - 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.
AB - 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.
U2 - 10.1021/acsenergylett.3c00068
DO - 10.1021/acsenergylett.3c00068
M3 - Letter
C2 - 36937790
AN - SCOPUS:85147819506
VL - 8
SP - 1330
EP - 1335
JO - ACS Energy Letters
JF - ACS Energy Letters
SN - 2380-8195
IS - 3
ER -
ID: 340843986