Transition metal atom supported on N-terminated diamond (100) surface as an efficient electrocatalyst for oxygen evolution and reduction reactions

To alleviate the increasingly serious energy issues, it is essential to develop highly efficient and stable electrocatalysts for the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). In this study, we employed density functional theory to investigate a broad spectrum of transition metal (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Mo, Ru, Rh, Ag, W, Ir, and Pt) atoms supported on N-terminated diamond (100) surface (TM@ND) as single-atom catalysts for their OER and ORR performances. TM atoms (Sc, Ti, V, Cr, Mn, Y, Zr, and Ir) show large binding energy with substrate and thermal stability, which is advantageous for electrocatalytic reactions. Especially, Ir@ND demonstrates high efficacy as an OER electrocatalyst, and Mn@ND is identified as an efficient ORR electrocatalyst, exhibiting the theoretical overpotentials smaller than 1 V. Consequently, it suggests that diamond-based catalysts could serve as promising candidates for energy conversion and storage applications.