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

共 124 条

[21] O2 evolution on a clean partially reduced rutile TiO2(110) surface and on the same surface precovered with Au1 and Au2:: The importance of spin conservation [J].

Chretien, Steeve ;

Metiu, Horia .

JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (07)

[22] An operando Raman study of structure and reactivity of alumina-supported molybdenum oxide catalysts for the oxidative dehydrogenation of ethane [J].

Christodoulakis, A. ;

Heracleous, E. ;

Lemonidou, A. A. ;

Boghosian, S. .

JOURNAL OF CATALYSIS, 2006, 242 (01) :16-25

[23]

CIMINO A, 1966, DISCUSS FARADAY SOC, P350

[24] X-ray photoelectron spectroscopic study of the surface state during ethane oxidative dehydrogenation at millisecond contact times [J].

Claycomb, Gregory D. ;

Sherwood, Peter M. A. ;

Traxel, Brent E. ;

Hohn, Keith L. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (50) :18724-18730

[25] THE OXIDATIVE DEHYDROGENATION OF ETHANE OVER CHLORINE-PROMOTED LITHIUM MAGNESIUM-OXIDE CATALYSTS [J].

CONWAY, SJ ;

LUNSFORD, JH .

JOURNAL OF CATALYSIS, 1991, 131 (02) :513-522

[26] Activity and characterization of modified Cr2O3/ZrO2 nano-composite catalysts for oxidative dehydrogenation of ethane to ethylene with CO2 [J].

Deng, Shuang ;

Li, Huiquan ;

Li, Songgeng ;

Zhang, Yi .

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2007, 268 (1-2) :169-175

[27] The universal character of the Mars and Van Krevelen mechanism [J].

Doornkamp, C ;

Ponec, V .

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2000, 162 (1-2) :19-32

[28]

DRY ME, 1959, DISCUSS FARADAY SOC, P192

[29] Trends in the catalytic CO oxidation activity of nanoparticles [J].

Falsig, Hanne ;

Hvolbaek, Britt ;

Kristensen, Iben S. ;

Jiang, Tao ;

Bligaard, Thomas ;

Christensen, Claus H. ;

Norskov, Jens K. .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2008, 47 (26) :4835-4839

[30] Cationic and anionic vacancies on the NiO(100) surface: DFT+U and hybrid functional density functional theory calculations [J].

Ferrari, Anna Maria ;

Pisani, Cesare ;

Cinquini, Fabrizio ;

Giordano, Livia ;

Pacchioni, Gianfranco .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (17)

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