Direct assignment of active nitrous oxide from spatial distributions of emitted products

从氮气排放的空间分布和DFT-GGA模型计算，考察了阶跃Pd(211)=[(S)3(111)×(001)]催化还原NO反应中解离中间体N2O的结构。活性N2O通过(111)平台上的末端N吸附，其解离是通过阶梯状Pd原子上末端氧的去除来完成的。N_2发射集中在断裂键轴上，即沿台阶上下方向的平面内。

The structure of dissociating intermediate N_2O in the catalyzed NO reduction on stepped Pd(211)=[(s)3(111)×(001)] has been examined from the spatial distribution of emitted N_2 and DFT-GGA model calculations. The active N_2O is adsorbed through the terminal N on a (111) terrace and its dissociation is completed by the terminal oxygen removal onto stepped Pd atoms. The N_2 emission is concentrated along the rupture bond axis, i.e., in the plane along the step up-and-down direction.