Termolecular Eley–Rideal pathway for efficient <scp>CO</scp> oxidation on phosphorene‐supported single‐atom cobalt catalyst
Sambath Baskaran, Jaehoon Jung
Abstract
Abstract Density functional theory calculations are conducted to examine the oxidation of CO on a single Co atom anchored on a two‐dimensional phosphorene monolayer (Co@Pn). The stability of the Co adatom on the Pn monolayer was revealed by ab initio molecular dynamics simulations. Three plausible pathways for CO oxidation over Co@Pn were explored: Langmuir–Hinshelwood (LH), Eley–Rideal (ER), and the recently proposed termolecular Eley–Rideal (TER) mechanisms. The TER pathway has a relatively lower energy barrier for the rate‐determining step (0.55) than those of the LH (0.81) and ER (0.70 eV) pathways. The efficiency of TER pathway can be interpreted by CO‐promoted O 2 activation via the effective formation of a five‐membered ring composed of two CO and one O 2 molecules. The results open a new avenue for developing phosphorene‐supported non‐noble transition metal single‐atom catalysts for various catalytic applications.