An oxygen reduction catalytic process through superoxo adsorption states on n-type doped h-BN: A first-principles study |
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Affiliation: | 1. Department of Physics, Ulsan National Institute of Science and Technology, Ulsan 689-798, Republic of Korea;2. SRM Research Institute, SRM University, Kattankulathur 603 203, Tamil Nadu, India |
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Abstract: | Dioxygen adsorption and activation on metal-ligand systems are the key elements for biological oxidative metabolisms and also catalyst design for the oxygen reduction reaction (ORR). We show, through first-principles calculations, that similar dioxygen adducts can form on metal-free n-type doped hexagonal boron nitride (h-BN) nanostructures. The density of electron donors determines the charge state of dioxygen, either in superoxo and peroxo, which exactly correlates with the ‘end-on’ and ‘side-on’ configurations, respectively. Activated O2 in the superoxo state shows a better catalytic performance possibly mediating the direct four-electron reduction. The formation of hydrogen peroxide (H2O2) is practically eliminated, and thus we suggest that a surface coated with the n-type doped h-BN can be the basis for an ORR catalyst with increased stability. |
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Keywords: | Catalyst Oxygen reduction reaction Fuel cell Overpotential DFT |
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