Theoretical analysis of CO + NO reaction mechanism on the single Pd atom embedded in γ-Al₂O₃ (110) surface

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• 作者：Hongwei Gao ^{gaohongw369@ms.xjb.ac.cn}
• 关键词：CO  ; +  ; NO ; Pd nanoparticles ; γ-Al2O3 ; DFT ; Reaction mechanism
• 刊名：Applied Catalysis A: General
• 出版年：2017
• 出版时间：5 January 2017
• 年：2017
• 卷：529
• 期：Complete
• 页码：156-166
• 全文大小：6586 K
• 卷排序：529

文摘

DFT studied on the CO +NO reaction Mechanism on Pd/γ-Al2O3(110). Three pathways to form CO2, N2O and N2 were investigated by the kinetics and the electronic structure of catalyst. The calculated results indicate that the oxygen vacancy Ov plays an important role during the catalytic process. The formation of N2O intermediate is the rate-limiting step with the small activation barrier of 1.22 eV.