【摘要】 采用溶胶-凝胶法进行Ti-Fe-Ce混合金属氧化物（Ti Fe_xCe_yO_z）的制备并对催化剂的脱硝效率进行研究；同时，利用第一性原理模拟研究反应气体（NO、NH₃）在催化剂表面的吸附特性．结果表明：随着Fe、Ce元素的加入，催化剂脱硝效率增大，低温区（100～250℃）脱硝效率最高达到90%以上．当掺杂Fe、Ce元素后，反应气体在催化剂表面的吸附难度下降，同时由于金属掺杂导致锐钛矿晶胞对称性下降，表面氧空位数量增加，促进反应气体的吸附．更多还原

【Abstract】 In this paper,mixed metal oxides（Ti Fe_xCe_yO_z）were prepared by the sol-gel method,and the de NO_x efficiency of catalysts was investigated. At the same time,the adsorption characteristics of the reaction gas（NO and NH₃）on the catalyst surface were studied on the basis of the first principle. The results showed that the de NO_x efficiency increased with the addition of Fe and Ce to the catalyst. The highest NO conversion efficiency was above 90% within the low temperature range（100—250 ℃）. After the doping of Fe and Ce,the adsorption difficulty of the reaction gas on the catalyst surface decreased. Meanwhile,the symmetry of anatase cell decreased due to the blend of metal oxide,and the number of oxygen vacancies increased,which promoted the adsorption of reaction gas.更多还原