【摘要】 以CO在纳米金刚石表面的吸附为体系,以球形原子簇模拟球形纳米颗粒,用量子化学方法(AM1)研究了吸附剂粒度对吸附影响的规律。结果表明:纳米金刚石的粒径对CO在其表面的吸附影响很大;吸附能的绝对值随粒径的增大而减小,且随着粒径的增大吸附能绝对值减小的趋势逐渐趋于平缓,当粒径很大时,吸附能的绝对值趋于零;吸附能绝对值的对数与粒径成线形关系。这些结论与热力学分析和实验结果相一致,进而说明用量子化学方法来预测和分析纳米粒子的吸附是可行的。更多还原

【Abstract】 The effect of adsorbent particle size on adsorption energy was studied by adsorption of CO on nanodiamond and quantum chemistry method of AM1 in this paper, and the particles were simulated by global clusters. The results show that there is great effect of adsorbent particle size on the adsorption, that when the particle size is increasing, the absolute value of adsorption energy is decreasing, and the decreasing trend becomes more and more gentle, as well as when the size is very great, the absolute value of adsorption energy trends towards zero, and that there is linear relationship between logarithm of the absolute value of adsorption energy and the particle size. These conclusions are consistent with thermodynamic analysis and reportorial experimental results. Consequently, it is feasible to predict and analyze the adsorption energy on nanoparticles by quantum chemistry method.更多还原