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钙钛矿型La′_(0.7)A′_(0.3)MnO_3(A′=Sr,Ba,Ca)系列催化剂对CO和烃类氧化具有很高的催化活性。本文用MS-X_(?)方法计算了该催化剂模型的轨道能量和Fermi能级附近的态密度,比较了三种催化剂与吸附分子(CO和O_2)的前线轨道电负性及其相对态
The perovskite-type La ’_ (0.7) A’ _ (0.3) MnO_3 (A’= Sr, Ba, Ca) catalysts have high catalytic activities for the oxidation of CO and hydrocarbons. In this paper, the orbital energy and the density of states near the Fermi level of the catalyst model were calculated by the MS-X_ (?) Method. The frontal orbital electronegativity and relative states of the three catalysts and the adsorbed molecules (CO and O_2)