Regulation of CO oxidation with Pd additives on Nb2CO2 MXene

Catalytic properties of the 2D material Nb2CO2 (MXene) with a surface oxygen vacancy and a supported single Pd atom in it (Pd/O-V-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 H-2 for PEMFCs. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Automated summary

The catalytic properties of 2D material Nb2CO2 (MXene) with surface oxygen vacancy and supported single Pd atom were explored through DFT calculations. It was found that CO oxidation via a tri-molecular Eley-Rideal (TER) mechanism showed promising features with a small activation barrier of 0.42 eV. These results may guide the selection of anode materials with high CO-tolerance and efficiency in removing CO for PEMFCs.