Abstract
Using state-of-the-art density functional theory (DFT) based approach; we investigated the catalytic activity of electron doped C2N monolayer (O→N) for CO oxidation. Large surface-to-volume ratio and uniformly distributed holes of recently synthesized planar 2D C2N have made it a potential candidate as noble metal-free catalyst. However, pristine C2N monolayer is chemically inert and hinders the adsorption of O2 and CO molecule on it. Oxygen doping in C2N brings additional electrons to the system and introduces donor state below EF. Thus the reactivity of O-doped C2N (2OC2N) monolayer gets significantly enhanced, thereby opening up the possibility of its usage as a catalyst. This reactive 2OC2N surface adsorbs an incoming O2 molecule along with the elongation of OO bond, making it chemically active. Presence of this pre-adsorbed active O2 greatly impedes the adsorption of another incoming CO, favoring Eiley-Rideal (ER) mechanism for CO oxidation.
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