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Computational Study of Low Interlayer Friction in Tin+1Cn (n = 1, 2, and 3) MXene
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2017-09-19 00:00:00 , DOI: 10.1021/acsami.7b09895 Difan Zhang 1, 2 , Michael Ashton 1 , Alireza Ostadhossein , Adri C. T. van Duin , Richard G. Hennig 1 , Susan B. Sinnott 1
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2017-09-19 00:00:00 , DOI: 10.1021/acsami.7b09895 Difan Zhang 1, 2 , Michael Ashton 1 , Alireza Ostadhossein , Adri C. T. van Duin , Richard G. Hennig 1 , Susan B. Sinnott 1
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The friction of adjacent Tin+1Cn (n = 1, 2, and 3) MXene layers is investigated using density functional theory (DFT) calculations and classical molecular dynamics simulations with ReaxFF potentials. The calculations reveal the sliding pathways in all three MXene systems with low energy barriers. The friction coefficients for interlayer sliding are evaluated using static calculations. Both DFT and ReaxFF methods predict friction coefficients between 0.24 and 0.27 for normal loads less than 1.2 GPa. The effect of titanium (Ti) vacancies in sublayers and terminal oxygen (O) vacancies at surfaces on the interlayer friction is further investigated using the ReaxFF potential. These defects are found to increase the friction coefficients by increasing surface roughness and creating additional attractive forces between adjacent layers. However, these defective MXenes still maintain friction coefficients below 0.31. We also consider functionalized Ti3C2 MXene terminated with −OH and −OCH3 and find that compared to the −O-terminated surface both groups further reduce the interlayer friction coefficient to 0.10–0.14.
中文翻译：
Ti n +1 C n（n = 1、2和3）MXene中低层间摩擦的计算研究
相邻的Ti n +1 C n（n= 1、2和3）使用密度泛函理论（DFT）计算和具有ReaxFF势的经典分子动力学模拟研究了MXene层。计算结果显示了所有三个低能垒的MXene系统中的滑动路径。使用静态计算评估层间滑动的摩擦系数。对于小于1.2 GPa的正常载荷，DFT和ReaxFF方法都预测摩擦系数在0.24和0.27之间。使用ReaxFF电势进一步研究了子层中的钛（Ti）空位和表面上的末端氧（O）空位对层间摩擦的影响。发现这些缺陷通过增加表面粗糙度并在相邻层之间产生额外的吸引力来增加摩擦系数。然而，这些有缺陷的MXene仍将摩擦系数保持在0.31以下。我们还考虑了功能化的钛3 C 2 MXene被-OH和-OCH 3封端，发现与-O封端的表面相比，两组均将层间摩擦系数进一步降低至0.10-0.14。
更新日期：2017-09-20
中文翻译：
Ti n +1 C n（n = 1、2和3）MXene中低层间摩擦的计算研究
相邻的Ti n +1 C n（n= 1、2和3）使用密度泛函理论（DFT）计算和具有ReaxFF势的经典分子动力学模拟研究了MXene层。计算结果显示了所有三个低能垒的MXene系统中的滑动路径。使用静态计算评估层间滑动的摩擦系数。对于小于1.2 GPa的正常载荷，DFT和ReaxFF方法都预测摩擦系数在0.24和0.27之间。使用ReaxFF电势进一步研究了子层中的钛（Ti）空位和表面上的末端氧（O）空位对层间摩擦的影响。发现这些缺陷通过增加表面粗糙度并在相邻层之间产生额外的吸引力来增加摩擦系数。然而，这些有缺陷的MXene仍将摩擦系数保持在0.31以下。我们还考虑了功能化的钛3 C 2 MXene被-OH和-OCH 3封端，发现与-O封端的表面相比，两组均将层间摩擦系数进一步降低至0.10-0.14。
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