针对乙腈加氢反应机理的研究,采用密度泛函理论计算了CH3CN在Ni(111)表面的吸附,并在1/4覆盖度的基础上讨论了表面的吸附结构及吸附能。计算结果表明:CH3CN在Ni(111)表面的最稳定的吸附位点是f-η3(N)-h-η3(C),其对应的吸附能为-1.117eV,而最不稳定的吸附位点是h-η3(N),其对应的吸附能为-0.412eV。 Aiming at the mechanism of acetonitrile hydrogenation, the adsorption of CH3CN on Ni (111) surface was calculated by density functional theory. The adsorption structure and adsorption energy of CH3CN were discussed on the basis of 1/4 coverage. The results show that the most stable adsorption site of CH3CN on Ni (111) surface is f-η3 (N) -h-η3 (C), and the corresponding adsorption energy is -1.117eV. The most unstable adsorption sites The point is h-η3 (N), which corresponds to an adsorption energy of -0.412 eV.