影响及其在氢氧化铝(001)面的吸附行为
(中南大学 化学化工学院，长沙 410083)
摘 要: 分别采用粒度分布测试仪、X射线衍射仪及扫描电镜测定和观察添加1.2×10−2 mol/L对甲基苯甲酸后氢氧化铝晶体的粒度分布、晶型及晶体初期形貌；用Materials Studio Dmol3模块中的GGA-PW91基组计算对甲基苯甲酸与氢氧化铝(001)面结合前后的态密度、总能量、键合能及费米能级。结果表明，添加1.2×10−2 mol/L对甲基苯甲酸后，与空白相比，产品氢氧化铝的粒径基本不变，晶型不变，初期形貌发生了较大的变化；对甲基苯甲酸不易吸附于氢氧化铝(001)面，不是通过吸附在(001)面来抑制分解的。
关键字: 对甲基苯甲酸；结晶习性；量子化学计算
（School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China）
Abstract:The particle size distribution(PSD), crystal structure and initial microvisage were determined and observed separately by the particle size distribution apparatus, X-ray diffractometer and scanning electron microscope. The fore-and-aft density of state, total energy, binding energy and Fermi energy level after the adsorption of p-toluic acid on the surface (001) of Al(OH)3 were calculated by the GGA-PW91 in Module-Dmol3 of Materials Studio. The results show that the particle size distribution of Al(OH)3 keeps basically invariable; the crystal structure of Al(OH)3 is unchanged; but the initial microvisage of Al(OH)3 changes greatly after the p-toluic acid is charged. The p-toluic acid can not easily be adsorbed on the (001) surface of Al(OH)3, thus, it does not inhibit Al(OH)3 crystallization through the adsorption on the (001) surface.
Key words: p-toluic acid; crystal structure; quantum chemistry calculation
