Citation: Wuchen Ding, Weixue Li. First-principles study of NO reduction by CO on transition metal atoms-doped CeO₂(111)[J]. Chinese Journal of Catalysis, ;2014, 35(12): 1937-1943. doi: 10.1016/S1872-2067(14)60169-8 shu

First-principles study of NO reduction by CO on transition metal atoms-doped CeO₂(111)

Wuchen Ding ,
Weixue Li ^,

1.
State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 110623, Liaoning, China

Corresponding author: Weixue Li,
Received Date: 16 May 2014
Available Online: 10 June 2014
Fund Project: 国家自然科学基金(21173210, 21225315) (21173210, 21225315) 国家重点基础研究发展计划(973计划, 2013CB834603) (973计划, 2013CB834603) 中国科学院战略性先导科技专项(XDA09030000). (XDA09030000)

We present here a density functional theory plus U study of NO reduction with CO, catalyzed by a single transition metal atom (TM₁ = Zr₁, Tc₁, Ru₁, Rh₁, Pd₁, Pt₁)-doped CeO₂(111). The catalytic center was identified as the TM dopant in combination with lattice oxygen. The investigation into N₂ selectivity focused on three key elementary steps: gaseous N₂O formation, subsequent re-adsorption, and N-O bond scission to produce N₂. In these steps, Rh₁, Pd₁, and Pt₁/CeO₂(111) exhibit a higher selectivity, whereas the other systems (Zr₁, Tc₁, Ru₁) TM₁/CeO₂ show a lower selectivity. The higher selectivity displayed by Pt₁, Pd₁, and Rh₁ dopants arises from the availability of valence d electrons, which permit the formation of strong chemical bonds with the reactants and intermediates. Calculated results agree well with experimental findings, and the insights gained can be used to guide the rational design of the doped oxides for catalysis.
- Nitrogen oxide reduction,
- Single atom,
- Single transition metal atom/ceria,
- Cleavage,
- Density functional theory plus U
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First-principles study of NO reduction by CO on transition metal atoms-doped CeO2(111)

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First-principles study of NO reduction by CO on transition metal atoms-doped CeO₂(111)