AUTHOR=Li Qiaoling , Zhang Tianran , Yu Xiaofei , Wu Xiaoyu , Zhang Xinghua , Lu Zunming , Yang Xiaojing , Huang Yang , Li Lanlan 

TITLE=Isolated Au Atom Anchored on Porous Boron Nitride as a Promising Electrocatalyst for Oxygen Reduction Reaction (ORR): A DFT Study

JOURNAL=Frontiers in Chemistry

VOLUME=7

YEAR=2019

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2019.00674

DOI=10.3389/fchem.2019.00674

ISSN=2296-2646

ABSTRACT=<p>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 V<sub>N</sub> defect (Au/p-BN-V<sub>N</sub>) is an effective ORR catalyst. Especially, the low barriers of the formation (0.38 eV) and dissociation (0.31 eV) of <sup>*</sup>OOH and the instability of H<sub>2</sub>O<sub>2</sub> on Au/p-BN-V<sub>N</sub> catalyst suggest that ORR proceeds via 4-electron pathway. Along the favorable pathway, the reduction of O<sub>2</sub> to <sup>*</sup>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.</p>