N功能化Ti2C MXene作为高性能锶离子吸附剂：第一性原理研究
N-functionalized Ti2C MXene as high-performance adsorbent for strontium ions: a first-principles study
AI总结：
本文利用第一性原理方法研究N功能化Ti2C MXene（Ti2CN2）吸附锶离子的机制，发现N-Sr键提供更强相互作用与更高吸附容量，并验证其热稳定性，为MXene吸附剂设计提供新视角。
摘要：
由于具有高去除率、低成本和易于操作等独特性质，通过吸附技术进行放射性核素分离备受关注。本文利用第一性原理方法，研究了N功能化Ti2C MXene（Ti2CN2）作为去除锶离子潜在吸附剂的相互作用机制。结果表明，表面N原子通过强健的化学N-Sr键与Sr离子连接，使Ti2CN2对Sr离子的吸附具有比带有其他表面基团O、F和OH的Ti2C更强的相互作用和更大的容量（1.291g g-1）。此外，通过从头算分子动力学模拟，验证了室温下Ti2CN2上全层覆盖的Sr吸附结构的热稳定性。本研究有望为设计MXene材料作为放射性核素吸附剂提供新视角。
英文摘要：
Radionuclides sequestration through adsorption technology has attracted much attention due to its unique characters such as high removal efficiency, low cost, and ease of operation. In this work, the interaction mechanism of N-functionalized Ti2C MXene (Ti2CN2) as a potential adsorbent for the removal of strontium ions is investigated by using first principles method. Our results show that surface N atoms are connected to Sr ions by a robust chemical N-Sr bond, which provides a stronger interaction and greater capacity (1.291g g-1) of Sr ion adsorption on Ti2CN2 than Ti2C with other surficial groups O, F and OH. Furthermore, the thermal stability of the adsorption structure of Sr on Ti2CN2 with full layer coverage at room temperature is verified by using ab initio molecular dynamics simulations. Our results are expected to provide a new perspective for the design of MXene materials as adsorbent for radionuclide.
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