TiO2表面光催化中分子运动的MD模拟-一般力学与力学基础专业论文.docxVIP

Ti TiO2 表面光催化中分子运动的 MD 模拟 湘潭大学硕士毕业论文 湘潭大学硕士毕业论文 PAGE PAGE IV III III 冰结构的比率大致不变。这就说明了类冰结构是水结构在(带电)表面作用力的 作用范围内的重新分布。表面的光生电子浓度越大，表面作用力的作用范围就 越大，表面上的类冰结构占据的空间就越大。 最后用石墨烯代替 TiO2 作为模型中的表面 ，做了类似的模拟。发现在相 同的电子浓度水平上在石墨烯表面上水分子的扩展范围、移动速度都要大于 TiO2 上水分子的运动速度。比较两种表面上 Hg2+的轨迹发现，在石墨烯表面的 Hg2+可以滑动更大的距离，使 Hg2+获得更大的还原几率，有利于 Hg2+的还原。 这说明了带电石墨烯表面上的类冰结构的阻碍作用比 TiO2 上生成的类冰结构 的阻碍作用要小。这就说明石墨烯/TiO2 复合材料会比 TiO2 拥有更高光催化效 率。 关键词：分子动力学；光催化；石墨烯；类冰结构；水 Abstract To improve the photocatalytic efficiency of TiO2 is a hot research issues in recent years. We have received a lot of results after generations of scientific hard works. But the photocatalytic efficiency of semiconductor materials that we could get is not satisfactory. The existing methods to improve the photocatalytic efficiency are based on two principles. The one is to make the materials to absorb light in the visible range. The other one is to curb the carries counterbalance in the photoconductor. But the most of the methods have keep a watchful eye on improved the properties of photocatalytic materials, pay less attention to the environment variable. In this paper，we have studied the movement of Hg2+ in the progress photocatalytic reduction on the surface of nano-titanium dioxide by molecular dynamics simulations and have studied the movement of water in the progress of photocatalytic. Because a lot of water molecules get together in the result would interfere watch the observation. We have established droplets water model，included little water，to study the impact of water in photocatalytic. With energy minimization principle，we have identified the electron density model of the surface of TiO2 . We have found that water on the surface had formed ice-structure. The ice-like structure have bound the internal molecules, and hindered the movement of the molecular out of it. It has limited the movement of materials on the surface of TiO2. It also has restrained the spread of the reactant and product of photocatalytic, so