A first principles investigation of the NO oxidation mechanism on Pt/gamma-Al2O3
Gao, HW (Gao, Hongwei); Gao, HW
2016
发表期刊RSC ADVANCES
卷号6期号:105页码:102914-102923
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.
DOI10.1039/c6ra20559c
收录类别SCI
WOS记录号WOS:000387726500009
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文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4691
专题省部共建新疆特有药用资源利用重点实验室
通讯作者Gao, HW
作者单位Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Plant Resources & Chem Arid Reg, Urumqi 830011, Peoples R China
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Gao, HW ,Gao, HW. A first principles investigation of the NO oxidation mechanism on Pt/gamma-Al2O3[J]. RSC ADVANCES,2016,6(105):102914-102923.
APA Gao, HW ,&Gao, HW.(2016).A first principles investigation of the NO oxidation mechanism on Pt/gamma-Al2O3.RSC ADVANCES,6(105),102914-102923.
MLA Gao, HW ,et al."A first principles investigation of the NO oxidation mechanism on Pt/gamma-Al2O3".RSC ADVANCES 6.105(2016):102914-102923.
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