We have studied the adsorption of noble fission gas atoms Xe and Kr on early 3d metal carbide and nitride MXenes, i.e., M₂X (M=Ti, V; X= C, N) by performing van der Waals corrected density functional based simulations. These results show that the adsorption of Xe and Kr is stable on all the MXene surfaces considered in this work. For Ti₂C, the binding energies and adsorption distances of Xe and Kr are comparable to other 2D materials such as graphene. The replacement of C with N in Ti-based MXene (Ti₂N) results in a marginal improvement in the binding strength. In contrast, a noticeable increase in the binding energy is observed for V₂X, accompanied by reduction in adsorption distance. It is further demonstrated that the marked increase in Xe/Kr binding energy on V₂X as compared to Ti₂X is a consequence of much stronger interfacial interaction for the former, highlighted by much larger charge density overlap within the interface region. Moreover, V₂X surface increases the selective adsorption of Xe over Kr as indicated by enhanced binding energy difference between Xe and Kr. Further, the adsorption of Xe on oxygen terminated V₂C (V₂CO₂) is also studied which showed that the binding strength reduces by ∼ 0.06 eV due to full oxygen termination. Overall, these results underscore V₂X as an efficient Adsorptive material of noble fission gas atoms in comparison to previously studied 2D materials.

我们通过执行基于范德华修正密度泛函的模拟，研究了稀有裂变气体原子 Xe 和 Kr 在早期 3d 金属碳化物和氮化物 MXene（即 M ₂ X（M=Ti, V; X= C, N））上的吸附。这些结果表明，Xe 和 Kr 在本工作中考虑的所有 MXene 表面上的吸附都是稳定的。对于Ti ₂ C，Xe和Kr的结合能和吸附距离与石墨烯等其他2D材料相当。_{在钛基 MXene (Ti 2} N)中用 N 替代 C导致结合强度略有提高。相反，观察到 V _{2的结合能显着增加}X，伴随着吸附距离的减小。进一步证明，与Ti 2 X 相比，V 2 X_上的Xe/Kr 结合能显着增加是前者界面相互作用更强的结果，这通过界面区域内更大的电荷密度重叠来强调。此外，V ₂ X表面增加了Xe相对于Kr的选择性吸附，如Xe和Kr之间增强的结合能差所示。_{此外，还研究了 Xe 在氧封端的 V 2} C (V ₂ CO ₂ )上的吸附，结果表明，由于完全氧封端，结合强度降低了约 0.06 eV。总体而言，这些结果强调了 V ₂与之前研究的二维材料相比，X 是惰性裂变气体原子的有效吸附材料。