原子分子在 Ni（100）表面吸附的第一性原理研究

摘要

本文采用密度泛函理论，结合周期性平板模型，通过对原子H、N、O、S和C，分子CO、N2、NH3、NO，以及自由基CH3、CH、CH2、OH在Ni（100）表面吸附的研究，比较了它们的吸附能，稳定吸附位点，吸附结构及扩散能垒等信息．这些吸附质与表面结合能力从小到大依次是N2＜NH3＜CO＜CH3＜NO＜H＜OH＜CH2＜CN＜S＜O＜N＜CH＜C．在所有的原子中，O原子倾向于吸附在桥位，而其余的原子则倾向于吸附在空位．除N2之外的分子吸附物（ CO、NO、NH3），最佳吸附位点均为四重空位，而N2的最稳定吸附位置为顶位．对于自由基吸附物（ CH、CH2、CN、OH）而言，它们倾向于吸附在四重空位，而CH3则稳定吸附在桥位．%In the present paper, the adsorptions of some atoms (H, O, N, S and C), molecules (N2, CO, NO and NH3), and free radicals (CH, CH2, CH3, CN and OH) on Ni(100) surface were systematically investiga-ted via first-principles density functional theory ( DFT) and periodic slab model .The adsorption structures were optimized , and the preferred adsorption sites , adsorption energies , and diffusion energy barriers were obtained . The order of adsorption energy is N 2