Iron-embedded boron nitride nanosheet as a promising electrocatalyst for the oxygen reduction reacti

• 作 者: Li-yanFeng[1]Yue-jieLiu[2]Jing-xiangZhao[3]
• 机 构: College of Chemistry and Chemical Engineering,Harbin Normal University,Harbin 150025,China
• 出 处: 第八届国际分子模拟与信息技术应用学术会议
• 发表日期: 2016年期

　　We performed comprehensive density functional theory(DFT)calculations to explore the possibility of the Fe-embedded hexagonal boron nitride(h-BN)sheet as a novel electrocatalyst for ORR.Our results show that Fe atom can strongly bind with defective BN sheet and thus ensure its high stability.Moreover,O2 molecule is found to be strongly chemisorbed on Fe-embedded BN sheet with the adsorption energy of 1.76 eV,which can server as precursors for ORR,followed by its hydrogenation into OOH species rather than direct breakage of the OeO bond.Further,the HOOH species in the process of OOH reduction is shown to be unstable and dissociates into two OH group,suggesting that ORR catalyzed by Feembedded BN sheet is a direct four-electron pathway.Finally,on the basis of the calculations on the free energy change and activate energy of each step in ORR,we expect that Fe-embedded BN sheet exhibits good catalytic activity for ORR.Our results provide an useful guidance for the design and fabrication of novel and nonprecious BN sheet-based electrocatalyst for ORR as the alternative of expensive Pt catalysts.