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Activated Carbon Supported Non-noble Bimetallic Ni-Based Catalysts for Nitrocyclohexane Hydrogenation to Cyclohexanone Oxime under Mild Conditions
ACS Sustainable Chemistry & Engineering ( IF 7.1 ) Pub Date : 2021-02-12 , DOI: 10.1021/acssuschemeng.0c09168 Fangbo Yao 1 , Sihua Liu 2 , Haishuai Cui 1 , Yang Lv 3 , Yuchen Zhang 1 , Pingle Liu 4 , Fang Hao 1 , Wei Xiong 1 , He’an Luo 4
ACS Sustainable Chemistry & Engineering ( IF 7.1 ) Pub Date : 2021-02-12 , DOI: 10.1021/acssuschemeng.0c09168 Fangbo Yao 1 , Sihua Liu 2 , Haishuai Cui 1 , Yang Lv 3 , Yuchen Zhang 1 , Pingle Liu 4 , Fang Hao 1 , Wei Xiong 1 , He’an Luo 4
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Activated carbon supported bimetallic Ni-based catalysts were prepared and applied in the selective hydrogenation of nitrocyclohexane (NCH) to cyclohexanone oxime (CHO). The characterization results show that the introduction of the metal promoter can inhibit Ni nanoparticle agglomeration and sintering. Among these bimetallic catalysts, the Cu-Ni/AC catalyst shows the best catalytic performance. The results indicate that introduction of a suitable amount of Cu can effectively promote Ni nanoparticle dispersion, decrease NiO reduction temperature, and facilitate metal Ni exposure. Density functional theory calculation results show that the CuNi (1 1 1) crystal surface possesses higher adsorption energies of H2 and NCH, lower adsorption energies of the active hydrogen (H*) and CHO, and lower reaction energy barriers of NCH hydrogenation to CHO than the Ni (1 1 1) crystal surface. Under the optimized conditions, 1%Cu-20%Ni/AC gives 99.6% NCH conversion and 87.8% high selectivity to CHO. Low-cost bimetallic Cu-Ni catalysts present potential application in economical commercial production of CHO from NCH.
中文翻译：
活性炭负载的非贵金属双金属镍基催化剂在温和条件下硝基环己烷加氢制环己酮肟
制备了活性炭负载的双金属Ni基催化剂，并将其应用于硝基环己烷（NCH）选择性加氢成环己酮肟（CHO）的过程中。表征结果表明，金属助催化剂的引入可以抑制Ni纳米粒子的团聚和烧结。在这些双金属催化剂中，Cu-Ni / AC催化剂表现出最佳的催化性能。结果表明，引入适量的Cu可以有效地促进Ni纳米颗粒的分散，降低NiO的还原温度，并促进金属Ni的暴露。密度泛函理论计算结果表明，CuNi（1 1 1）晶体表面具有较高的H 2吸附能与NCH相比，活性氢（H *）和CHO的吸附能更低，并且NCH加氢到CHO的反应能垒比Ni（1 1 1）晶体表面低。在优化的条件下，1％Cu-20％Ni / AC可实现99.6％的NCH转化率和87.8％的CHO高选择性。低成本双金属Cu-Ni催化剂在由NCH进行CHO的经济商业生产中具有潜在的应用前景。
更新日期：2021-03-01
中文翻译：
活性炭负载的非贵金属双金属镍基催化剂在温和条件下硝基环己烷加氢制环己酮肟
制备了活性炭负载的双金属Ni基催化剂，并将其应用于硝基环己烷（NCH）选择性加氢成环己酮肟（CHO）的过程中。表征结果表明，金属助催化剂的引入可以抑制Ni纳米粒子的团聚和烧结。在这些双金属催化剂中，Cu-Ni / AC催化剂表现出最佳的催化性能。结果表明，引入适量的Cu可以有效地促进Ni纳米颗粒的分散，降低NiO的还原温度，并促进金属Ni的暴露。密度泛函理论计算结果表明，CuNi（1 1 1）晶体表面具有较高的H 2吸附能与NCH相比，活性氢（H *）和CHO的吸附能更低，并且NCH加氢到CHO的反应能垒比Ni（1 1 1）晶体表面低。在优化的条件下，1％Cu-20％Ni / AC可实现99.6％的NCH转化率和87.8％的CHO高选择性。低成本双金属Cu-Ni催化剂在由NCH进行CHO的经济商业生产中具有潜在的应用前景。
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