Identification of High‐Performance Single‐Atom MXenes Catalysts for Low‐Temperature CO Oxidation

Authors: Cheng Cheng, Xilin Zhang, Zongxian Yang and Kersti Hermansson

On the basis of first‐principles calculations, Fe, Co, Ni, Cu, Zn, Ru, Rh, Ag, Ir, Pt, and Au decorated Mo2CO2δ monolayers are investigated as potential single‐atom catalyst (SAC) candidates for low‐temperature CO oxidation reaction. From a first screening based on intuitive criteria concerning metal sintering, CO poisoning, and O2 adsorption strength, the Zn/Mo2CO2δ system is selected for further scrutiny by means of reactivity calculations for different CO concentrations. A lower barrier is found for Eley–Rideal reaction mechanism than for the Langmuir–Hinshelwood mechanism. The low Eley–Rideal barrier (0.15 eV) is attributed to the fact that the Zn atom weakens the O‐O bond considerably and the electrophilic attack of CO weakens it further. The main conclusion is that this system is a promising low‐temperature SAC candidate with a lower energy barrier for CO oxidation than noble metal and other 2D SAC systems investigated.

Adv. Theory Simul., 2019, 2: 1900006.

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