低碳化学与化工2024，Vol.49Issue(10)：66-71,80,7.DOI:10.12434/j.issn.2097-2547.20230415
助剂Ni对Cu(111)表面催化NH3还原 NO反应影响的理论研究
Theoretical study on effect of additive Ni on catalytic reduction of NO by NH3 on Cu(111)surface
摘要
Abstract
In view of the environmental pollution and easy poisoning problems of commercial vanadium-titanium denitrification catalysts,a non-toxic and environmentally friendly single-metal copper catalyst was used and the addition of additive Ni was used to improve its denitrification performance.Based on density functional theory(DFT),the effect of additive Ni on the catalytic reduction of NO by NH3 on Cu(111)surface was investigated.By analyzing the adsorption of reactive species,reaction mechanism and electronic structure on the catalysts surface,the catalytic activities of Cu(111)surface before and after additive Ni doping were compared.The results show that the adsorption effect of all reactive species on the CuNi(111)surface is better than that on the Cu(111)surface.The energy barriers for the three elementary reactions occurring on the CuNi(111)surface are lower than those on the Cu(111)surface,among which the energy barrier for the rate-determining step(NH2NO → N2+H2O)decreases by 63.6 kJ/mol,indicating that the catalytic activity of CuNi(111)surface is significantly higher.Compared with the Cu(11 1)surface,the d-band center of the CuNi(111)surface is closer to the Fermi level,indicating that the doping of additive Ni enhances the electronic activity of the Cu(111)surface,thereby improving its catalytic activity.关键词
Cu表面/Ni助剂/脱硝/密度泛函理论Key words
Cu surface/additive Ni/denitrification/density functional theory分类
化学化工引用本文复制引用
王旭慧,郭洋,吴娇,郭聪秀,牛煜..助剂Ni对Cu(111)表面催化NH3还原 NO反应影响的理论研究[J].低碳化学与化工,2024,49(10):66-71,80,7.基金项目
山西省应用基础研究计划青年基金(20210302124126,202103021223031). （20210302124126,202103021223031）
