High-Throughput Screening of Atomic Defects in MXenes for CO Capture, Activation, and Dissociation.

The capture, activation, and dissociation of carbon dioxide (CO) is of fundamental interest to overcome the ramifications of the greenhouse effect. In this regard, high-throughput screening of two-dimensional MXenes has been examined using well-resolved first-principles simulations through DFT-D3 dispersion correction. We systematically investigated different types of structural defects to understand their influence on the performance of MX-type MXenes.