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Identification of High‐Performance Single‐Atom MXenes Catalysts for Low‐Temperature CO Oxidation
Author(s) -
Cheng Cheng,
Zhang Xilin,
Yang Zongxian,
Hermansson Kersti
Publication year - 2019
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201900006
Subject(s) - catalysis , chemistry , reactivity (psychology) , metal , adsorption , monolayer , sintering , noble metal , mxenes , atom (system on chip) , reaction mechanism , inorganic chemistry , organic chemistry , medicine , biochemistry , alternative medicine , pathology , computer science , embedded system
Abstract On the basis of first‐principles calculations, Fe, Co, Ni, Cu, Zn, Ru, Rh, Ag, Ir, Pt, and Au decorated Mo 2 CO 2 − δ 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 O 2 adsorption strength, the Zn/Mo 2 CO 2 − δ 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.