Aspartic acid adsorption on thermoelectric surfaces
Aspartic acid adsorption on thermoelectric surfaces
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DOI：
10.1016/j.apsusc.2019.143716
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发表时间：
2019-12
影响因子：
6.7
通讯作者：
D. Music;D. Holzapfel;F. Kaiser;Erik Wehr
中科院分区：
文献类型：
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作者：
D. Music;D. Holzapfel;F. Kaiser;Erik Wehr
采用基于密度泛函理论的分子动力学方法，研究了天冬氨酸（C4 H7 NO4）与室温热电材料Bi2 Te3、SnSe、MgAgSb和V合金TiO 2的相互作用。天冬氨酸是哺乳动物中常见的氨基酸，装饰细胞膜，因此与生物相容性有关。Ti（0001）、Zn（0001）、Pd（111）、Pb（111）和Cu（111）表面被用来测量这种相互作用，得到的近似吸附能阈值为−0.060 eV atom−1。基于该阈值，Bi2Te3（0001）和SnSe（001）呈现惰性，而MgAgSb（001）和与V合金化的TiO 2（001）被认为是生物相容的。天冬氨酸分子在MgAgSb（001）上发生非解离吸附。天冬氨酸与TiO2（001）与V合金的相互作用的特征在于通过羧基的去质子化，随后的Tisingle bondO界面键的形成，以及氨基官能团与Ti的反应。这些界面上的短共价离子键支持这一发现。这些结果可能会激发未来对自供电生物医学设备的研究。
Using molecular dynamics based on density functional theory, interaction of aspartic acid (C4H7NO4) with room-temperature thermoelectrics Bi2Te3, SnSe, MgAgSb, and TiO2alloyed with V is investigated. Aspartic acid is a common amino acid in mammals, decorating a cell membrane, and hence relevant for biocompatibility. Ti(0001), Zn(0001), Pd(111), Pb(111), and Cu(111) surfaces are employed to gauge such interactions, yielding an approximate adsorption energy threshold of −0.060 eV atom−1. Based on this threshold, Bi2Te3(0001) and SnSe(001) are rendered inert, while MgAgSb(001) and TiO2(001) alloyed with V are proposed to be biocompatible. An aspartic acid molecule undergoes a non-dissociative adsorption on MgAgSb(001). The interaction of aspartic acid with TiO2(001) alloyed with V is characterized by deprotonation of a carboxyl group, a subsequent Tisingle bondO interfacial bond formation, and a reaction of an amino functional group with Ti. Short covalent-ionic bonds across these interfaces support the findings. These results may inspire future research on self-powered biomedical devices.