A first principles investigation of the NO oxidation mechanism on Pt/γ-Al2O3

被引：5
|
作者：
Gao, Hongwei [1 ]
机构：
[1] Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Plant Resources & Chem Arid Reg, Urumqi 830011, Peoples R China
来源：
RSC ADVANCES | 2016年 / 6卷 / 105期
关键词：
SELECTIVE CATALYTIC-REDUCTION; GAMMA-ALUMINA SURFACES; BASIS-SET DEPENDENCE; ADSORPTION PROPERTIES; DENSITY; DFT; PT/AL2O3; SINGLE; GAS; O-2;
D O I：
10.1039/c6ra20559c
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
We report first principle calculations about the NO oxidation mechanism on Ptn/gamma-Al2O3(110) with an aim to improve the understanding of the catalytic activity and the catalytic process. Here, two different NO oxidation mechanisms on Ptn/gamma-Al2O3(110) were probed by DFT (density functional theory) in detail, namely the reactive NO3 intermediate mechanism and the reactive OONO* intermediate mechanism. According to DFT results analysis, it was found that the reactive OONO* intermediate mechanism is kinetically more favorable.
引用
收藏
页码：102914 / 102923
页数：10
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