Unraveling the Oxidation Behaviors of MXenes in Aqueous Systems by Active-Learning-Potential Molecular-Dynamics Simulation,Angewandte Chemie International Edition

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Unraveling the Oxidation Behaviors of MXenes in Aqueous Systems by Active-Learning-Potential Molecular-Dynamics Simulation
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2023-06-14 , DOI: 10.1002/anie.202304205
Pengfei Hou ₁ , Yumiao Tian ₁ , Yu Xie ₁ , Fei Du ₁ , Gang Chen ₁ , Aleksandra Vojvodic ₂ , Jianzhong Wu ₃ , Xing Meng _{1,

2,

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Affiliation

The oxidation kinetics of MXenes were studied using active-learning-potential molecular dynamics. MXenes spontaneously oxidize to transition-metal oxides in water, which form oxide protection layers on the surface to further inhibit the oxidation process. The free protons in water also impair the water's motility, inhibiting its attack on the MXene surface.

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