采用基于密度泛函理论的第一性原理计算方法对H2O分子诱生的羟基在六钛酸钾K2Ti6O13 (010)表面的形成过程及其对硅醇在K2Ti6O13 (010)表面吸附性能的影响及机理进行研究.结果表明:引入的单个H2O分子在K2Ti6O13 (010)表面可自发分解为OH-和H+,两者会分别与表面的Ti及其近邻的O结合,进而在表面形成两个羟基；羟基的存在会使硅醇在K2Ti6O13 (010)表面实现由物理吸附至化学吸附的转变,极大地增强了硅醇与K2Ti6O13表面的结合强度,很好地解释了实验现象；电子结构分析表明,羟基改善硅醇在K2Ti6O13表面结合强度的根源应归因于羟基与硅醇中的Osp轨道电子的贡献.
参考文献
| [1] | 魏明,王春波,乃学瑛,李中,李武.无机晶须研究进展Ⅰ：钛酸钾晶须的制备及应用[J].盐湖研究,2004(04):58-62,48. |
| [2] | Hao XY;Gai GS;Lu FY;Zhao XJ;Zhang YH;Liu JP;Yang YF;Gui DY;Nan CW .Dynamic mechanical properties of whisker/PA66 composites at high strain rates[J].Polymer: The International Journal for the Science and Technology of Polymers,2005(10):3528-3534. |
| [3] | Feng X;Wang H Y;Shi Y J et al.The Effects of the Size and Content of Potassium Titmate Whiskers on the Properties of PTW/PTFE Composites[J].Materials Science and Engineering A,2007,448:253-258. |
| [4] | Demei Yu;Jingshen Wu;Limin Zhou;Darong Xie;Songzheng Wu .The dielectric and mechanical properties of a potassium-titanate-whisker-reinforced PP/PA blend[J].Composites science and technology,2000(4):499-508. |
| [5] | Zhencai Zhu;Lei Xu;Guoan Chen .Effect of different whiskers on the physical and tribological properties of non-metallic friction materials[J].Materials & design,2011(1):54-61. |
| [6] | G. Y. Xie;G. S. Zhuang;G. X. Sui;R. Yang .Tribological behavior of PEEK/PTFE composites reinforced with potassium titanate whiskers[J].Wear: an International Journal on the Science and Technology of Friction, Lubrication and Wear,2010(3/4):424-430. |
| [7] | G.Y. Xie;G.X. Sui;R. Yang .Effects of potassium titanate whiskers and carbon fibers on the wear behavior of polyetheretherketone composite under water lubricated condition[J].Composites science and technology,2011(6):828-835. |
| [8] | Feng Xin;Diao Xiaosong;Shi Yijun;Wang Huaiyuan;Sun Shenghua;Lu Xiaohua .A study on the friction and wear behavior of polytetrafluoroethylene filled with potassium titanate whiskers[J].Wear: an International Journal on the Science and Technology of Friction, Lubrication and Wear,2006(11/12):1208-1212. |
| [9] | 陈宏刚,项素云,吕秉玲.偶联剂及其应用[J].塑料科技,1996(01):15-20. |
| [10] | Arkles B .Tailoring Surface with Silanes[J].Chemical Technology,1977,7:766. |
| [11] | 华熳煜,李益民,李夏.六钛酸钾（K2Ti6O13）晶须几何构型、能量及电子结构的第一性原理计算[J].人工晶体学报,2011(06):1573-1579. |
| [12] | 韩培德,梁建,余愿,鲍慧强,刘旭光,许并社.六钛酸钾纳米线的结构分析[J].稀有金属材料与工程,2005(01):56-59. |
| [13] | Pack J D;Monkhorst H J .Special Points for Brillouin-zone Integrations-a Reply[J].Physical Review B:Condensed Matter,1977,16:1748-1749. |
| [14] | Delley B .Analytic Energy Derivatives in the Numerical Local-Density-Functional Approach[J].Journal of Chemical Physics,1991,94(11):7245-7250. |
| [15] | Tanaka H;Ohta N;Fujiki Y .Strength of Sintered Potassium Hexatitanate[J].Yogyo Kyokaishi,1981,89(1029):275-277. |
| [16] | 程尧,何林.钛酸钾晶须表面改性的研究[J].非金属矿,2009(06):17-19. |
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