Researchers have conducted an in-depth theoretical study on the oxidation behaviors of MXenes, a class of two-dimensional transition metal carbides and nitrides, under electrochemical conditions. Using advanced simulations, the study reveals that oxidation is driven by water molecules attacking metal atoms through a nucleophilic mechanism, similar to the Oxygen Evolution Reaction (OER). The findings identify potential-dependent oxidation as a key factor and propose antioxidant strategies such as functional group engineering and defect minimization to enhance MXene stability. The work also highlights similarities with the oxidation behaviors of boron-based MBenes and other non-MXene materials. These insights could guide the rational design of oxidation-resistant materials for energy, catalysis, and medical applications.
For more details, please continue reading the full article under the following link:
https://www.nature.com/articles/s41467-024-54455-z
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