Realizing a high OER activity in new single-atom catalysts formed by introducing TMNx (x = 3 and 4) units into carbon nanotubes using high-throughput calculations

@CNTs, the pre-adsorption of some species from water dissociation on the relevant TM sites (TM = Ti, Fe, and Ru) could lead to a high OER catalytic activity, which was different from the general situation where OER reactions directly occur on the clean surfaces of the remaining systems with Co/Rh/Ir metal centers. Moreover, the catalytic mechanisms were analyzed in detail. This work can be conducive to obtaining low-cost and high-performance OER single-atom electrocatalysts based on excellent CNT nanomaterials.