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采用ASED－MO量子化学方法对氮（N_2）和氛氧化合物（NO_x）在Cu、Ag、Ni、Pd、Pt5种金属（111）面上的吸附态进行了系列研究，计算结果表明：在汽车尾气净化的催化处理过程中，当用钢、银、镍、钯、铂等金属作催化剂将NO_x转化为N_2时，以金属Pt为最好。用铂作催化剂将NO还原成N_2时，可得如下反应机理：NO分子首先吸附在Pt表面，然后吸附分子NO的N－O键断裂，形成N或O原子。断裂后的吸附状态原子很容易从Pt表面脱附，而N原子也很容易结合生成N_2。
A series of studies on the adsorption states of nitrogen (N 2) and oxygen species (NO x) on five metal (111) surfaces of Cu, Ag, Ni, Pd and Pt were carried out by ASED-MO quantum chemistry method. During the catalytic treatment of exhaust gas purification, metal Pt is the best when the NO_x is converted into N_2 by using metals such as steel, silver, nickel, palladium and platinum as catalysts. When platinum is used as a catalyst to reduce NO to N 2, the following reaction mechanism is obtained: the NO molecule is first adsorbed on the Pt surface, and then the N-O bond of the adsorbed NO molecule is broken to form N or O atoms. After the rupture of the adsorbed state atoms are easily desorbed from the Pt surface, and N atoms are also very easy to combine to form N_2.