The adsorption and decomposition of NO on the stoichiometric rutile-supported Cu surfaces have been studied by means of density functional calculations with an embedded cluster model. The calculation results indicate ...The adsorption and decomposition of NO on the stoichiometric rutile-supported Cu surfaces have been studied by means of density functional calculations with an embedded cluster model. The calculation results indicate that NO is favorably adsorbed as O-down and could easily attach another NO molecule to form N2O intermediate or directly be dissociated into N2 and O2. On the basis of the calculated energetics, possible mechanism of NO decomposition reaction has been proposed.展开更多
文摘The adsorption and decomposition of NO on the stoichiometric rutile-supported Cu surfaces have been studied by means of density functional calculations with an embedded cluster model. The calculation results indicate that NO is favorably adsorbed as O-down and could easily attach another NO molecule to form N2O intermediate or directly be dissociated into N2 and O2. On the basis of the calculated energetics, possible mechanism of NO decomposition reaction has been proposed.
基金Foundation item： ＂Western Light Joint Scholar Foundation＂ Program of Chinese Academy of Sciences（ LHXZ200902） China Postdoctoral Science Foundation（20100471679, 201104704）
