Please use this identifier to cite or link to this item: https://doi.org/10.3389/fchem.2019.00674
Title: Isolated Au Atom Anchored on Porous Boron Nitride as a Promising Electrocatalyst for Oxygen Reduction Reaction (ORR): A DFT Study
Authors: Li, Q.
Zhang, T. 
Yu, X.
Wu, X.
Zhang, X.
Lu, Z.
Yang, X.
Huang, Y.
Li, L.
Keywords: catalysis
density functional theory (DFT)
isolated Au atom
oxygen reduction reaction (ORR)
porous boron nitride (p-BN)
Issue Date: 2019
Publisher: Frontiers Media S.A.
Citation: Li, Q., Zhang, T., Yu, X., Wu, X., Zhang, X., Lu, Z., Yang, X., Huang, Y., Li, L. (2019). Isolated Au Atom Anchored on Porous Boron Nitride as a Promising Electrocatalyst for Oxygen Reduction Reaction (ORR): A DFT Study. Frontiers in Chemistry 7 : 674. ScholarBank@NUS Repository. https://doi.org/10.3389/fchem.2019.00674
Rights: Attribution 4.0 International
Abstract: The development of efficient, stable, and low-cost catalytic material for the oxygen reduction reaction (ORR) is currently highly desirable but challenging. In this work, based on first-principles calculation, the stabilities, catalytic activities and catalytic mechanisms of isolated Au atom supported on defective porous BN (p-BN) have been studied in detail. The results reveal that the defective p-BN anchor Au atom strongly to ensure the stability of Au/p-BN. Based on frontier molecular orbital and charge-density analysis, isolated Au atom supported on porous BN with VN defect (Au/p-BN-VN) is an effective ORR catalyst. Especially, the low barriers of the formation (0.38 eV) and dissociation (0.31 eV) of *OOH and the instability of H2O2 on Au/p-BN-VN catalyst suggest that ORR proceeds via 4-electron pathway. Along the favorable pathway, the reduction of O2 to *OOH is the rate-limiting step with the largest activation barrier of 0.38 eV and the maximum free energy change is 1.88 eV. Our results provide a useful guidance for the design and fabrication of new Au-base catalyst with high-efficiency and are beneficial for the developing of novel isolated metal atom catalysts for ORR. � Copyright � 2019 Li, Zhang, Yu, Wu, Zhang, Lu, Yang, Huang and Li.
Source Title: Frontiers in Chemistry
URI: https://scholarbank.nus.edu.sg/handle/10635/212923
ISSN: 22962646
DOI: 10.3389/fchem.2019.00674
Rights: Attribution 4.0 International
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