Abstract
AbstractAb initio screening of 2D MXenes was performed to identify potentially active candidates for CO oxidation. Unlike single‐atom catalysts or metal nanoclusters on reducible metal oxides, we find that a number of oxygen terminated MXenes can intrinsically facilitate the CO oxidation via lattice oxygen participation, also known as the Mars‐van Krevelen mechanism. The promising candidates Cr3C2O2, V3C2O2, Sc3C2O2 and Mo3C2O2 are predicted to have very favorable reaction steps, and as they are not made from any noble metals, they have the potential of offering an alternative to the currently used noble metal alloy catalysts. This work offers design strategies based on linking intrinsic electronic properties of the sorbent to its ability to participate in lattice mediated CO oxidation.
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