Filler Michael A, Van Deventer James A, Keung Albert J, Bent Stacey F
Department of Chemical Engineering, Stanford University, Stanford, California 94305, USA.
J Am Chem Soc. 2006 Jan 25;128(3):770-9. doi: 10.1021/ja0549502.
The reactions of acetic acid, acetic-d3 acid-d, and formic acid with the Ge(100)-2 x 1 surface have been investigated using multiple internal reflection Fourier transform infrared (MIR-FTIR) spectroscopy, X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) calculations. The infrared and photoelectron data provide experimental evidence for an O-H dissociation product at 310 K. DFT calculations indicate that the O-H dissociation pathway is significantly favored, both kinetically and thermodynamically, over other potential reaction pathways. All of the carboxylic acids studied exhibit unexpected vibrational modes between 1400 and 1525 cm(-1), which are attributed to the presence of a bidentate bridging structure where both oxygen atoms interact directly with the surface.
利用多重内反射傅里叶变换红外光谱（MIR-FTIR）、X射线光电子能谱（XPS）以及密度泛函理论（DFT）计算，研究了乙酸、乙酸-d3（醋酸-d）和甲酸与Ge(100)-2×1表面的反应。红外和光电子数据为310K时的O-H解离产物提供了实验证据。DFT计算表明，在动力学和热力学上，O-H解离途径比其他潜在反应途径更具优势。所有研究的羧酸在1400至1525cm-1之间都表现出意想不到的振动模式，这归因于存在一种双齿桥连结构，其中两个氧原子都直接与表面相互作用。
