Assessment of Electrocatalytic Performance of Metal-Free C-Doped BN Nanoflakes for Oxygen Reduction and Hydrogen Evolution Reactions: A Comparative Study

While mutlifunctional catalytic activities of metal-free carbon based materials have been extensively studied, there has been no similar report for metal-free BN-based materials. In this paper, we have performed, for the first time, an assessment of the bifunctional catalytic activity of C-doped BN nanoflakes for oxygen reduction and hydrogen evolution reactions (ORR and HER) using quantum chemical calculations. A comparison between single and double C-doped systems, which in turn have one and two unpaired electrons, has been carefully carried out. 'While single and double C-doped systems are both catalytically active for ORR, the latter with multiple active sites is more efficient for ORR than the former with only one active site. However, the former is more efficient for HER than the latter on which hydrogen too strongly adsorbs. To explore the catalytic performance of our systems, we discuss the results in comparison with many functionalized materials reported recently. We believe that our study reveals new possibilities for the development of ORR/HER bifunctional catalysts using metal-free C-doped BN-based materials.