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

The details of the calculations, Computational methods; other possible sites of TM on N-terminated diamond surface, AIMD evolutions for the TM atom positioned above the N-N bridge, Gibbs free energy diagram, over potential of ORR/OER, Gibbs free energy differences of the adsorbed intermediates in TM@ND, and Bader analytics.