A team led by Associate Professor MENG Xing from Jilin University’s (JLU) College of Physics has made significant advances in understanding the oxidation behavior of two-dimensional transition metal carbides/nitrides/carbonitrides (MXenes).

Their study, titled Theoretical insights on potential-dependent oxidation behaviors and antioxidant strategies of MXenes, was published online on Nov 21, 2024, in Nature Communications.

MXenes are an emerging class of 2D materials with promising electronic, chemical, and mechanical properties, widely used in aqueous batteries and electrocatalysis. However, their practical use is hindered by oxidation degradation influenced by water molecules and electrode potential – processes not yet fully understood.

Using constant-potential ab initio molecular dynamics simulations, the team discovered that nucleophilic attack by water molecules on MXenes’ metal sites is the key oxidation pathway, showing strong dependence on electrode potential, similar to the oxygen evolution reaction. By calculating grand canonical free energies, they precisely identified MXenes’ oxidation potentials, offering a theoretical framework to screen oxidation-resistant materials. The study also found that two-dimensional transition metal borides (MBenes) exhibit similar oxidation behaviors, suggesting a shared mechanism.

First author TIAN Yumiao, a 2024 PhD candidate at JLU, collaborated with corresponding authors Associate Professor MENG Xing and several domestic and international experts.

Link to paper: https://www.nature.com/articles/s41467-024-54455-z