Density Functional Study of the Effects of Strains on the Adsorption of Methoxide and its Decomposed Intermediates on Cu(100) Surface

被引：11

作者：

Foo, Agnes S. Y. ^{[1
]}

Lim, Kok Hwa ^{[1
]}

机构：

[1] Nanyang Technol Univ, Sch Chem & Biomed Engn, Div Chem & Biomol Engn, Singapore 637459, Singapore

来源：

CATALYSIS LETTERS | 2009年 / 127卷 / 1-2期

关键词：

DFT; Adsorption; Methoxide; Decomposition; Cu(100); METHANOL DECOMPOSITION; ALLOY CATALYSTS; PD(111) SURFACE; CU(111); PDZN; DISSOCIATION; FORMALDEHYDE; REACTIVITY; OXIDATION; PLATINUM;

D O I：

10.1007/s10562-008-9653-8

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：

Periodic density functional slab models were used to investigate adsorption of methoxide and its decomposed intermediates on optimized and strained (-5% to +5%) Cu(100) surfaces. Surface relaxation energies and adsorption energies of methoxide and its decomposed intermediates were systematically studied and quantified. Reaction energetics of methoxide C-H and C-O bond breaking were quantified on the strained Cu(100) surfaces.

引用

收藏

页码：113 / 118

页数：6

相关论文

共 36 条

[1] Oxygen K-edge x-ray-absorption fine-structure study of surface methoxy species on Cu(111) and Ni(111) [J].

Amemiya, K ;

Kitajima, Y ;

Yonamoto, Y ;

Terada, S ;

Tsukabayashi, H ;

Yokoyama, T ;

Ohta, T .

PHYSICAL REVIEW B, 1999, 59 (03) :2307-2312

[2] SPECTROSCOPIC STUDIES OF METHANOL DECOMPOSITION ON PD(111) [J].

CHEN, JJ ;

JIANG, ZC ;

ZHOU, Y ;

CHAKRABORTY, BR ;

WINOGRAD, N .

SURFACE SCIENCE, 1995, 328 (03) :248-262

[3] Effect of steps on the decomposition of CH3O at PdZn alloy surfaces [J].

Chen, ZX ;

Lim, KH ;

Neyman, KM ;

Rösch, N .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (10) :4568-4574

[4] Density functional study of methoxide decomposition on PdZn(100) [J].

Chen, ZX ;

Lim, KH ;

Neyman, KM ;

Rösch, N .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (18) :4499-4504

[5] CH3O decomposition on PdZn(111), Pd(111), and Cu(111).: A theoretical study [J].

Chen, ZX ;

Neyman, KM ;

Lim, KH ;

Rösch, N .

LANGMUIR, 2004, 20 (19) :8068-8077

[6] First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(111) surface [J].

Gomes, JRB ;

Gomes, JANF ;

Illas, F .

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2001, 170 (1-2) :187-193

[7] Lattice strain effects on CO oxidation on Pt(111) [J].

Grabow, Lars ;

Xu, Ye ;

Mavrikakis, Manos .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2006, 8 (29) :3369-3374

[8] Effect of substrate strain on adsorption [J].

Gsell, M ;

Jakob, P ;

Menzel, D .

SCIENCE, 1998, 280 (5364) :717-720

[9] Redox behavior of copper oxide/zinc oxide catalysts in the steam reforming of methanol studied by in situ X-ray diffraction and absorption spectroscopy [J].

Günter, MM ;

Ressler, T ;

Jentoft, RE ;

Bems, B .

JOURNAL OF CATALYSIS, 2001, 203 (01) :133-149

[10] Review of developments in portable hydrogen production using microreactor technology [J].

Holladay, JD ;

Wang, Y ;

Jones, E .

CHEMICAL REVIEWS, 2004, 104 (10) :4767-4789

← 1 2 3 4 →