摘要
以掺氮活性炭(NAC)为载体、RuCl 3和CuCl 2为活性组分采用超声辅助浸渍法制备乙炔氢氯化反应钌-铜基双金属/掺氮活性炭催化剂(Ru-Cu/NAC)。采用密度泛函理论(density functional theory,DFT)研究Ru-Cu/NAC催化剂对乙炔、氯化氢的吸附能力及其对反应路径的影响,并测试催化剂的催化性能。结果表明,Ru和Cu分别倾向于吸附乙炔和氯化氢分子;此外,通过Cu原子的协同作用调控原子活性位点的空间位阻效应,改变了乙炔氢氯化反应的速率决定步骤,降低了能垒限制。Ru-Cu/NAC催化剂表现出良好的催化活性(99.6%)、高选择性(99%)。
A ruthenium-copper bimetallic catalyst supported on nitrogen-doped activated carbon(Ru-Cu/NAC)was synthesized via an ultrasonic-assisted impregnation method using RuCl 3 and CuCl 2 as active metal precursors for acetylene hydrochlorination.Density functional theory(DFT)calculations were employed to investigate the adsorption capabilities of the Ru-Cu/NAC catalyst towards acetylene and hydrogen chloride,as well as its influence on the reaction pathway.The results indicate that Ru and Cu sites preferentially adsorb acetylene and hydrogen chloride molecules,respectively.Furthermore,the synergistic effect of Cu atoms modulates the steric hindrance of atomic active sites,thus altering the rate-determining step of the acetylene hydrochlorination reaction and reducing the energy barrier.As a result,the Ru-Cu/NAC catalyst exhibits excellent catalytic activity(99.6%)and high selectivity(99%).
作者
陈肖虎
曹云超
刘兴国
张彬
王宏生
曾旭
文杰
陈庆
王爱华
唐晓宁
CHEN Xiaohu;CAO Yunchao;LIU Xingguo;ZHANG Bin;WANG Hongsheng;ZENG Xu;WEN Jie;CHEN Qing;WANG Aihua;TANG Xiaoning(College of Materials and Metallurgy,Guizhou University,Guiyang 550025,China;Hubei Yihua Group Co.,Ltd.,Yichang 443000,China;CNGR Advanced Material Co.,Ltd.,Tongren 554300,China;Guizhou Gravity Technology Environmental Protection Co.,Ltd.,Tongren 554300,China)
出处
《贵州大学学报(自然科学版)》
2026年第1期41-46,共6页
Journal of Guizhou University:Natural Sciences
基金
贵州省科技计划资助项目(黔科合重大专项字[2024]018)。
关键词
掺氮活性炭
双金属催化剂
乙炔氢氯化反应
超声
nitrogen-doped activated carbon
bimetallic catalyst
acetylene hydrochlorination
sonication
