Composite material for separating chiral amino acid as well as preparation method and computer simulation method thereof

The invention belongs to the technical field of chiral molecular separation, relates to chiral alanine molecular separation, and in particular relates to a composite material for separating chiral amino acid as well as a preparation method and a computer simulation method thereof. Aiming at chiral alanine separation, the invention provides a composite material formed by doping Ni on the surface of Au (532), computer simulation shows that the adsorption difference of chiral alanine molecules can be effectively increased by doping Ni on the surface of Au (532), and compared with pure Au (532) surface, Ag doped on the surface of Au (532) and Ni doped on the surface of Au (11), the composite material has a better chiral alanine separation effect. 本发明属于手性分子分离技术领域，涉及手性丙氨酸分子分离，具体为用于分离手性氨基酸的复合材料及其制备方法和计算机模拟方法。本发明针对手性丙氨酸分离提出在Au(5 3 2)表面掺杂Ni的复合材料，通过计算机模拟可知在Au(5 3 2)表面掺杂Ni能够有效增加手性丙氨酸分子的吸附差值，相比于纯Au(5 3 2)表面、Au(5 3 2)表面掺杂Ag和Au(1 1 1)表面掺杂Ni具有更好的手性丙氨酸分离效果。