Abstract
Catalytic properties of the 2D material Nb2CO2 (MXene) with a surface oxygen vacancy and a supported single Pd atom in it (Pd/OV-Nb2CO2) is explored using DFT calculations. It is found that the single Pd atom can be stably anchored in the oxygen vacancy and out of three mechanisms for carbon monoxide oxidation were studied for our model catalyst and one of them shows promising features, namely CO oxidation via a tri-molecular Eley–Rideal (TER) mechanism which has a small activation barrier of 0.42 eV. This result may provide some guidance for the selection of anode materials with high CO-tolerance and high efficiency in removing CO from H2 for PEMFCs.
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