论文部分内容阅读
采用基于三维Ono-Kondo方程的格子密度函数理论(LDFT)模型模拟了氢气在A和X型微孔沸石上的超临界吸附等温线.根据沸石孔的尺寸和形状,LDFT模型将氢分子在孔中的吸附位分布近似为简单立方、面心立方和体心立方的团簇结构.模拟结果表明,LDFT模型可有效地用于描述氢气在A和X型沸石上的单层或多层超临界吸附行为.模拟所得的吸附等温线与实验测定结果吻合.特别是,LDFT模型中的氢-沸石作用势能参数的准确性得到了Lennard-Jones(12-6)势能方法的有效验证.因此,LDFT模型被用于预测了更宽温度和压力范围内氢气在X沸石上的超临界吸附.
The lattice density function theory (LDFT) model based on the three-dimensional Ono-Kondo equation was used to simulate the supercritical adsorption isotherm of hydrogen on zeolite A and X. According to the size and shape of zeolite pores, The distributions of the adsorption sites are approximately cubic, face-centered cubic and body-centered cubic clusters. The simulation results show that the LDFT model can be effectively used to describe the hydrogen monolayer or multilayer supercritical The adsorption isotherms are in good agreement with the experimental results. In particular, the accuracy of the potential energy parameter of hydrogen-zeolite in the LDFT model has been effectively verified by the potential energy of Lennard-Jones (12-6) The model was used to predict the supercritical adsorption of hydrogen over zeolite X over a wide range of temperatures and pressures.