| In general, this thesis deals with the adsorption of chiral molecules on Pd(111). Chiral molecules are an important class of molecules which exist in two distinguishable mirror, or enantiomeric, forms. Enantiomers of a chiral compound may have dramatically different biological activities and yield distinct effects when exposed to a chiral environment. Chiral modification of achiral metal catalysts with chiral auxiliary molecules is a promising method of creating chiral surfaces for heterogeneous catalysis. The local adsorption geometry of a chiral template molecule can affect the adsorption enantioselectivity of a probe molecule. However, little is known about how chiral molecules such as amino acids bind to the surface and interact with chiral probe molecules.; Using Density Functional Theory, we have studied the adsorption of the amino acids to the Pd(111) surface. We approach this by initially studying the structure of small organic molecules with similar functional groups to the amino acids. In addition, this work provides a beneficial complement to the experimental work done by Tysoe et al. with disordered structures studied with Low Energy Electron Diffraction (LEED) methods. We present our studies on the amino acids adsorbed on Pd(111) as a prototype for understanding chiral modification of metals. Our study starts with the smallest non-chiral amino acid, glycine, and examines the speciation on the surface as well as the structure and geometry. In addition, we give details on glycine, alanine, norvaline, valine, proline, serine and cysteine adsorption on Pd(111).; We also demonstrate a study of the interaction of chiral molecules on Pd(111). We explore how the presence of an amino acid template affects subsequent chemisorption of propylene oxide using DFT paralleling experiments performed by Tysoe et al. In addition, we examine the limits of DFT in investigating these chiral interactions.; Finally, we detail a DFT conformational study of a class of large chiral molecules commonly used as chiral modifiers: cinchona alkaloids. This work examines the role of structural elements in the molecule that contribute to the stability of its conformers. We outline the experimental work performed by researchers in this area that give context and motivation to the calculations we have performed. |
