标题：Theoretical study of N2O formation from NO and H-2 over Au nanoparticles
作者：Wang, Yingying; Zhu, Xueying
作者机构：[Wang, Yingying] Shandong Silk Text Vocat Coll, Zibo 255300, Peoples R China.; [Wang, Yingying] Shandong Univ, Inst Theoret Chem, Jinan 250100, Peop 更多
通讯作者地址：[Wang, YY]Shandong Silk Text Vocat Coll, Zibo 255300, Peoples R China.
来源：PROGRESS IN REACTION KINETICS AND MECHANISM
关键词：Au nanoparticles; Density Functional Theory; NO reduction; mechanism;; effect of charge
摘要：Au nanoparticles have been found to possess high reactivity to convert NO into N2O with both high conversion efficiency and selectivity. We have carried out DFT calculations on the reaction mechanism in the reduction of NO to N2O by H-2 on the surface of Au-4(+) and Au-4 nanoparticles. The results show that the catalytic cycle proceeds via complexes of Au - H with NO and involves two sequential elementary steps: the rupture of the H - H bond in H-2 and the formation of H2O and N2O molecules. On the basis of the calculated potential energy surface profiles, the reaction mediated by cationic nanoparticles is energetically more favourable compared to the neutral cluster, indicating that the activity of Au nanoparticles towards NO reduction is attributable to the concentration of positive charges on the nanoparticles.