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为研究低价氧化铝、三氯化铝以及碳在真空下反应的机理,对该反应进行热力学计算,计算结果表明反应在1760K,60 Pa的条件下可以进行。采用基于密度泛函框架下的第一性原理平面波赝势法,计算得到Al2O与C、Al Cl3与C以及Al2O与Al Cl3和C的稳定结构。并用从头算分子动力学的方法模拟了它们在1760 K,60 Pa的条件下的反应过程,结果表明Al2O、Al Cl3分别在C(001)表面时,Al2O更容易发生解离,同时在C表面时Al Cl3会先发生离解,最后有吸附态的Al Cl分子和CO分子生成。
In order to study the mechanism of the reaction between low-valent alumina, aluminum trichloride and carbon under vacuum, the reaction was calculated thermodynamically. The calculation results show that the reaction can be carried out under the conditions of 1760K and 60Pa. The stable structures of Al 2 O and C, Al Cl 3 and C, Al 2 O and Al Cl 3 and C were calculated using the first-principles plane-wave pseudopotential method based on the framework of density functional theory. The ab initio molecular dynamics method was used to simulate the reaction process at 1760 K and 60 Pa. The results show that Al2O is more easily dissociated on the C (001) surface of Al2O and AlCl3, respectively, When Al Cl3 dissociation occurs first, the final adsorption of Al Cl molecules and CO molecules generated.