A density function theory study on the NO reduction on nitrogen doped graphene

作者：Zhang, Xilin; Lu, Zhansheng^*; Tang, Yanan; Fu, Zhaoming; Ma, Dongwei; Yang, Zongxian

来源：Physical Chemistry Chemical Physics, 2014, 16(38): 20561-20569.

DOI：10.1039/c4cp02873b

• N2O
• SURFACES
• PROGRESS
• (NO)(2)
• METALS

The mechanisms for the catalytic reduction of NO on the metal-free nitrogen doped graphene (NG) support are investigated using the density function theory (DFT) calculations both with and without the van der Waals (vdW) correction. The results indicate that the dimer mechanism is more facile than the direct decomposition mechanism. In the dimer mechanism, a three-step reaction is identified: (i) the coupling of two NO molecules into a (NO)(2) dimer, followed by (ii) the dissociation of the (NO)(2) dimer into N2O + O-ad, then (iii) the O adatom is taken away easily by the subsequent NO. Once the NO2 is desorbed, the remaining N2O can be reduced readily by NO on NG. The reaction processes are also confirmed from the first principles molecular dynamics simulations. The results suggest that the NG is an efficient metal-free catalyst for catalytic reduction of NO.

• 出版日期2014
• 单位安阳师范学院; 河南师范大学; 郑州师范学院