Journal
APPLIED SURFACE SCIENCE
Volume 580, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2021.152271
Keywords
Porous boron nitride; ORR; Electrocatalyst; DFT; Fuel cell
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In this study, Fe-doped porous BN nanosheet is proposed as an efficient and noble-metal free electrocatalyst for the oxygen reduction reaction (ORR) process in fuel cells. The ORR process on this electrocatalyst prefers a direct four-electron route.
The slow kinetics of the cathodic oxygen reduction reduction (ORR) remain a significant issue in the development of polymer electrolyte membrane fuel cells (FCs). In this study, Fe-doped porous BN (p-BN) nanosheet is proposed as an efficient and noble-metal free electrocatalyst for the ORR process in FCs using first-principles calculations. The calculated formation energies show that the Fe atom is more stable on the p-BN with a boron vacancy than one with a nitrogen vacancy. The ORR process on this electrocatalyst begins with the cleavage of the O-O bond of chemisorbed O-2, followed by the hydrogenation of the separated O atoms to produce two water molecules. The rate-determining step in the ORR process is the formation of the second H2O molecule with an energy barrier of 1.12 eV. As a result, ORR prefers a direct four-electron route on the Fe-doped p-BN catalyst. Our findings can help in the design and manufacturing of novel electrocatalysts for ORR in FCs.
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