影響及其在氫氧化鋁(001)面的吸附行為
(中南大學(xué) 化學(xué)化工學(xué)院，長沙 410083)
摘 要: 分別采用粒度分布測試儀、X射線衍射儀及掃描電鏡測定和觀察添加1.2×10−2 mol/L對甲基苯甲酸后氫氧化鋁晶體的粒度分布、晶型及晶體初期形貌；用Materials Studio Dmol3模塊中的GGA-PW91基組計(jì)算對甲基苯甲酸與氫氧化鋁(001)面結(jié)合前后的態(tài)密度、總能量、鍵合能及費(fèi)米能級。結(jié)果表明，添加1.2×10−2 mol/L對甲基苯甲酸后，與空白相比，產(chǎn)品氫氧化鋁的粒徑基本不變，晶型不變，初期形貌發(fā)生了較大的變化；對甲基苯甲酸不易吸附于氫氧化鋁(001)面，不是通過吸附在(001)面來抑制分解的。
關(guān)鍵字: 對甲基苯甲酸；結(jié)晶習(xí)性；量子化學(xué)計(jì)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
