关键词: 乙烯, 从头计算, 化学吸附, 物理吸附

Abstract: An ab initio molecular orbital study connected with adsorption experiments was performed to determine the mechanism of physical adsorption and chemical adsorption of C₂H₄ on metals, and to compare the effects of the two kinds of adsorption.The results indicated that the adsorption styles were determined by whether there were local symmetry-adapted orbitals, whether the energy gap between symmetry-adapted orbitals was small and whether the electron occupancy of the symmetry-adapted orbitals was “occupancy vs. vacancy”.The different valence shells and orbital energies of Ag⁺ and Na⁺ resulted in different adsorption styles,chemical adsorption of C₂H₄ on Ag⁺ and physical adsorption of C₂H₄ on Na⁺ respectively.

Key words: 乙烯, 从头计算, 化学吸附, 物理吸附