This work proposes a modified activated carbon support, with defects and heteroatoms (N,P-ACs) by nitrogen and phosphorus doping to load non-noble nickel to catalyze aromatic compound hydrogenation. The Ni/N,P-ACs-900 (prepared at 900 °C) showed promising catalytic activity in liquid-phase 1,5-dinitronaphthalene hydrogenation with a 1,5-diaminonaphthalene yield of 95.8% under the mild condition of 100 °C, which is comparable to the commercial Pd/C catalyst. The nitrogen species were burned off at 900 °C, causing more defects for nickel metal loading, facilitating the interaction between the supports and the nickel metal, and resulting in highly dispersed metal particles. The computational study of the nickel binding energy has been conducted using density functional theory. It exhibits that the defects formed by heteroatom doping are beneficial to nickel anchoring and deposition to form highly uniform nickel particles. The phosphorus species in combination with the defects are suitable for H₂ adsorption and dissociation. These results reveal that the heteroatomic doping on the active carbon shows significant effects in the hydrogenation of the liquid-phase aromatic compounds. These findings could provide a promising route for the rational design of aromatic compound hydrogenation catalysts to significantly decrease the cost by instead using noble metal catalysts in the industry.

这项工作提出了一种改性的活性炭载体，该载体具有掺杂氮和磷的缺陷和杂原子（N，P-ACs），以负载非贵金属镍来催化芳族化合物的加氢反应。Ni / N，P-ACs-900（在900°C下制备）在100°C温和条件下在液相1,5-二硝基萘氢化中显示出令人鼓舞的催化活性，1,5-二氨基萘的产率为95.8％ ，可与市售Pd / C催化剂媲美。氮物质在900°C时被烧掉，导致更多的镍金属负载缺陷，促进了载体与镍金属之间的相互作用，并导致高度分散的金属颗粒。镍结合能的计算研究已经使用密度泛函理论进行了。结果表明，杂原子掺杂形成的缺陷有利于镍的固着和沉积，从而形成高度均匀的镍颗粒。磷与缺陷相结合适用于H₂吸附和解离。这些结果表明，活性炭上的杂原子掺杂在液相芳族化合物的氢化中显示出显着的作用。这些发现可为合理设计芳族化合物加氢催化剂提供一条有前途的途径，以通过在工业上代替使用贵金属催化剂来显着降低成本。