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HF同固体表面的相互作用,在腐蚀、催化和电化学等领域都有重要的意义。为了研究在低温低压条件下,HF在Cu和SiO_2晶体表面的吸附情况,本文采用巨正则蒙特卡罗(GCMC)模拟法,计算模拟HF在Cu(100)和SiO_2(100)晶体表面的吸附行为。结果表明:本文所模拟的属于物理吸附。在150K、46.62 Pa以上时,HF可以在Cu晶体表面上发生吸附,如压力降低,则吸附大大降低,在100 K以下、1 Pa以上时,均能发生吸附。在相同条件下,HF与SiO_2比与Cu晶面的吸附能力强,且更易发生物理吸附,在150 K以下,1 Pa以上时,HF均可与SiO_2晶面发生吸附。本文的结果为在低温低压下HF与Cu和SiO_2晶体表面的吸附实验提供一定的理论指导。
The interaction of HF with solid surfaces is of great importance in the fields of corrosion, catalysis and electrochemistry. In order to study the adsorption of HF on the surface of Cu and SiO 2 crystals at low temperature and low pressure, the adsorption behavior of HF on the surface of Cu (100) and SiO 2 (100) crystals was calculated by GCM method . The results show that the simulated in this paper belong to physical adsorption. At 150K, 46.62 Pa or more, HF can adsorb on the surface of Cu crystal. If the pressure is decreased, the adsorption will be greatly reduced. When the temperature is below 100 K and above 1 Pa, HF can be adsorbed. Under the same conditions, the adsorption capacity of HF to SiO 2 is higher than that of Cu, and the physical adsorption is more likely. At 150 K and above 1 Pa, HF can adsorb on the surface of SiO 2. The results of this paper provide some theoretical guidance for the adsorption experiments of HF, Cu and SiO 2 crystals at low temperature and low pressure.