期刊
ACS APPLIED MATERIALS & INTERFACES
卷 9, 期 39, 页码 34467-34479出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsami.7b09895
关键词
MXene; friction coefficient; density functional theory; ReaxFF; defect; functional group
资金
- UNCAGE-ME, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012577]
- National Science Foundation [DMR-1307840, DMR-1056587, ACI-1440547]
- Fluid Interface Reactions, Structures, and Transport (FIRST) Center, an Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences
The friction of adjacent Tin+1 C-n (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 (0) 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 :sutface 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 further reduce the interlayer friction coefficient to 0.10-0.14. surface both groups
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