甲醛在TiO_2表面吸附的第一性原理研究  

First-principles Study of Formaldehyde Adsorption on TiO_2 Surfaces

作　　者：刘华忠[1] 夏庆[1] 张爱华[1] 罗伟伟[1] 

机构地区：[1]军事经济学院基础部,武汉430035

出　　处：《材料导报》2015年第6期149-154,共6页Materials Reports

摘　　要：利用密度泛函理论研究了HCHO分子在TiO2金红石（110）面和锐钛矿（101）面上的吸附,结果表明甲醛在这些面上均能形成稳定的化学吸附与物理吸附。在物理吸附中,分子构型受吸附的影响均十分微弱。而在化学吸附中,甲醛分子明显变形,甲醛分子与表面的2配位O原子（O2C）一起形成双氧甲基（CH2O2）物种。化学吸附导致HCHO分子中的羰基延长14%~17%,表明吸附削弱了分子内原子之间的作用,从而有利于分解。此外,在这两种表面中,金红石（110）面对HCHO较强的吸附显示了其活性比锐钛矿（101）面高。Using DFT method,HCHO adsorption on TiO2rutile（110）,and anatase（101）surfaces was investigated.The results show that both physisorption and chemisorption of HCHO can be formed stably on these surfaces.In physisorptions,the influence on the structures of HCHO was negligible.However,the distortion caused by adsorption of molecular structures was significant in chemisorptions.The molecule formed into a dioxymethylene species（CH2O2）through bonding with a surface 2fold coordinated O atom（O2C）.The elongation of carbonyl in the chemically adsorbed HCHO by 14%-17%indicated that intramolecular interaction of HCHO has been weakened and it was easy to be decomposed.Additionally,due to the higher capability of adsorption of HCHO,rutile（110）showed a higher activity than anatase（101）surface.

关 键 词：TIO2 甲醛 吸附 第一性原理 

分 类 号：O647.32[理学—物理化学]