In this study, we conducted a systematic density functional theory (DFT) investigation of the interaction between TiC-MXene monolayer and biological molecules dopamine (DA) and serine (Ser) as neurotransmitter and amino acid, respectively. Our calculations show good agreement with previous literature findings for the optimized TiC monolayer. We found that DA and Ser molecules bind to the TiC surface with adsorption energies of -2.244eV and -3.960eV, respectively. The adsorption of Ser resulted in the dissociation of one H atom. Electronic density of states analyses revealed little changes in the electronic properties of the TiC-MXene monolayer upon adsorption of the biomolecules. We further investigated the interaction of DA and Ser with TiC monolayers featuring surface-termination with OH functional group, and Ti-vacancy. Our calculations indicate that the adsorption energies significantly decrease in the presence of surface termination, with adsorption energies of -0.097eV and -0.330eV for DA and Ser, respectively. Adsorption energies on the Ti-vacancy surface, on the other hand, are calculated to be -3.584eV and -3.856eV for DA and Ser, respectively. Our results provide insights into the adsorption behavior of biological molecules on TiC-MXene, demonstrating the potential of this material for biosensing and other biomedical applications. These findings highlight the importance of surface modifications in the development of functional materials and devices based on TiC-MXene, and pave the way for future investigations into the use of 2D materials for biomedical applications.

中文翻译：

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探索神经递质和氨基酸在 Ti[通式省略]C[通式省略]-MXene 单层上的吸附机制：来自 DFT 计算的见解

在这项研究中，我们对 TiC-MXene 单层与生物分子多巴胺 (DA) 和丝氨酸 (Ser) 分别作为神经递质和氨基酸之间的相互作用进行了系统的密度泛函理论 (DFT) 研究。我们的计算结果表明，优化的 TiC 单层与之前的文献研究结果非常吻合。我们发现DA和Ser分子以-2.244eV和-3.960eV的吸附能分别结合到TiC表面。Ser 的吸附导致一个 H 原子解离。电子态密度分析表明，吸附生物分子后，TiC-MXene 单层的电子特性几乎没有变化。我们进一步研究了 DA 和 Ser 与具有 OH 官能团表面终止和 Ti 空位的 TiC 单层的相互作用。我们的计算表明，在存在表面终止的情况下，吸附能显着降低，DA 和 Ser 的吸附能分别为 -0.097eV 和 -0.330eV。另一方面，计算得出 DA 和 Ser 的 Ti 空位表面吸附能分别为 -3.584eV 和 -3.856eV。我们的结果提供了对 TiC-MXene 上生物分子吸附行为的见解，证明了这种材料在生物传感和其他生物医学应用中的潜力。这些发现强调了表面改性在基于 TiC-MXene 的功能材料和器件开发中的重要性，并为未来研究二维材料在生物医学应用中的使用铺平了道路。