Ethane Activation by Nb-Doped NiO

被引：29

作者：

Sun, XiaoYing ^{[2
]}

Li, Bo ^{[2
]}

Metiu, Horia ^{[1
]}

机构：

[1] Univ Calif Santa Barbara, Dept Chem & Biochem, Santa Barbara, CA 93106 USA

[2] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2013年 / 117卷 / 45期

基金：

美国国家科学基金会;

关键词：

CATALYTIC OXIDATIVE DEHYDROGENATION; MOLYBDENUM OXIDE CATALYSTS; OXYGEN-VACANCY FORMATION; EVANS-POLANYI RELATION; O MIXED OXIDES; CO OXIDATION; CARBON-DIOXIDE; STRUCTURAL-CHARACTERIZATION; SELECTIVE CATALYSTS; CHLORINE ADDITIVES;

D O I：

10.1021/jp402980d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We use density functional theory to examine the dissociative adsorption of ethane on the surface of Nb-doped NiO. We find that the Nb dopant that substitutes a Ni atom in the surface layer of NiO adsorbs O-2 from gas phase and binds it so strongly that the two oxygen atoms are no longer good oxidants. It is more reasonable to consider that the dopant is the NbO2 group. We show that this group acts in many ways like a lower-valence dopant and activates the surface oxygen atoms near it.

引用

页码：23597 / 23608

页数：12

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