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采用密度泛函理论研究了0.25覆盖度时NH3在Ir{110}(1×2)表面上的吸附和解离,得到了NH3,NH2和H的最稳定吸附位置以及相应的能量和结构,确定了NH3在Ir{110}(1×2)的解离过渡态.计算结果表明,NH3最稳定的吸附位是脊上的顶位,而NH2和H是在脊上的桥位.NH3在Ir{110}(1×2)解离的活化能为78.4kJ·mol-1,与NH3在该表面的吸附能90.0kJ·mol-1很接近,这意味着NH3在Ir{110}(1×2)表面的解离和脱附是竞争的,这与实验得到的结果是一致的.
Adsorption and dissociation of NH3 on the surface of Ir {110} (1 × 2) at a coverage of 0.25 were studied by using density functional theory, and the most stable adsorption sites and corresponding energies and structures of NH3, NH2 and H were obtained. NH3 in the transition state of Ir {110} (1 × 2). The calculated results show that the most stable adsorption sites for NH3 are the top sites on the ridges and NH2 and H are the sites on the ridges. The activation energy for the dissociation of 110} (1 × 2) is 78.4 kJ · mol -1, which is close to that of NH 3 on the surface of 90.0 kJ · mol -1, ) Surface dissociation and desorption are competing, which is consistent with the experimental results.