In this study, the reaction mechanism of selective hydrogenation of acetylene on a series of single Ni-doped fullerene C₃₄ catalysts that are modified with three or four N atoms was investigated. The minimum energy paths for the two hydrogenations of acetylene on each catalyst were obtained via density functional theory calculations and from the effects of the different number of N atoms and doping sites. The four-N atom-doped structures were found to generally exhibit high selectivity, with the best structure demonstrating high ethylene selectivity (ΔE = 58.88) and excellent reactivity (E_a = 21.76 kcal/mol).

中文翻译：

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镍和氮掺杂的C ₃₄催化乙炔的选择性加氢：密度泛函理论研究

在这项研究中，研究了乙炔在一系列经三个或四个N原子修饰的单掺杂Ni的富勒烯C ₃₄催化剂上选择性加氢的反应机理。通过密度泛函理论计算并根据不同数量的N原子和掺杂位点的影响，获得了每种催化剂上乙炔两次加氢的最小能量路径。发现四个N原子掺杂的结构通常表现出高选择性，最佳结构表明高乙烯选择性（ΔE＝ 58.88）和优异的反应性（E _a  ＝ 21.76kcal / mol）。