论文标题
单层二苯氧化物Ti2o Moene：电气，阳极材料和超导体的多功能承诺
Single-Layer Di-titanium oxide Ti2O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor
论文作者
论文摘要
使用第一原理计算，我们报告了单层（SL）氧化二硝基氧化物Ti $ _2 $ O（标记为Moene）的存在，该ti $ _2 $ O（标记为Moene）构建了基于过渡金属氧化物的新型MXENE家族。这种Moene材料将传统的材料形成鲜明对比，这些材料由过渡金属碳化物和/或氮化物组成。 SL Ti $ _2 $ o由于强大的Ti $ - $ O离子键相互作用而具有很高的热和动态稳定性。此外，该材料是一种固有的电气，并且分别显示出$ \ sim $ 12.0和6.3 MeV的极低扩散屏障，分别为Li-和Na扩散。当在锂离子电池和钠离子电池中用作阳极材料时，它具有高能量的存储容量（960.23 mahg $^{ - 1} $），超过了传统的基于MXENES的阳极。出色的电化学性能源于ti $ _2 $ o表面上存在的阴离子电子。 Astonishingly, SL Ti$_{2}$O is also determined to be a superconductor with a superconducting transition temperature (\textit{T$_{c}$}) of $\sim$9.8 K, which originates from the soft-mode of the first acoustic phonon branch and enhanced electron-phonon coupling in the low-frequency region.我们的发现扩大了MXENES家族，并将促进对未来纳米版的实验努力。
Using the first-principles calculations, we report the existence of the single-layer (SL) di-titanium oxide Ti$_2$O (labeled as MOene) that constructs a novel family of MXene based on transition metal oxides. This MOene material strongly contrasts the conventional ones consisting of transition metal carbides and/or nitrides. SL Ti$_2$O has high thermal and dynamical stabilities due to the strong Ti$-$O ionic bonding interactions. Moreover, this material is an intrinsic electride and exhibits extremely low diffusion barriers of $\sim$12.0 and 6.3 meV for Li- and Na diffusion, respectively. When applied as anode materials in lithium-ion batteries and sodium-ion batteries, it possesses a high energy storage capacity (960.23 mAhg$^{-1}$), surpassing the traditional MXenes-based anodes. The superb electrochemical performance stems from the existed anionic electron on Ti$_2$O surface. Astonishingly, SL Ti$_{2}$O is also determined to be a superconductor with a superconducting transition temperature (\textit{T$_{c}$}) of $\sim$9.8 K, which originates from the soft-mode of the first acoustic phonon branch and enhanced electron-phonon coupling in the low-frequency region. Our finding broadens the family of MXenes and would facilitate more experimental efforts toward future nanodevices.
