Steam Reforming of Formaldehyde on Cu(100) Surface: A Density Functional Study

被引：34

作者：

Bo, Ju-Yi ^{[1
]}

Zhang, Shurui ^{[1
]}

Lim, Kok Hwa ^{[1
]}

机构：

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

来源：

CATALYSIS LETTERS | 2009年 / 129卷 / 3-4期

关键词：

DFT; Cu; Steam reforming; Formaldehyde; FORMIC-ACID; THERMAL-DESORPTION; ALLOY CATALYSTS; CARBON-DIOXIDE; DECOMPOSITION; ADSORPTION; FORMATE; OXIDATION; CU(110); DIOXYMETHYLENE;

D O I：

10.1007/s10562-008-9821-x

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

In this work we have systemically characterized the adsorption complexes of formaldehyde and its reaction intermediates to CO2 formation on the Cu(100) surface using periodic DFT method. We found that formaldehyde reaction with surface O is thermodynamically more favorable compared with the reaction path of formaldehyde with OH.

引用

收藏

页码：444 / 448

页数：5

相关论文

共 38 条

[1]

ACID-BASE REACTIONS ON SOLID-SURFACES - THE REACTIONS OF HCOOH, H2CO, AND HCOOCH3 WITH OXYGEN ON AG(110) [J].

BARTEAU, MA ;

BOWKER, M ;

MADIX, RJ .

SURFACE SCIENCE, 1980, 94 (2-3) :303-322

[2]

PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[3]

The adsorption and decomposition of formic acid on Cu{110} [J].

Bowker, M ;

Rowbotham, E ;

Leibsle, FM ;

Haq, S .

SURFACE SCIENCE, 1996, 349 (02) :97-110

[4]

XPS, UPS AND THERMAL-DESORPTION STUDIES OF THE REACTIONS OF FORMALDEHYDE AND FORMIC-ACID WITH THE CU(110) SURFACE [J].

BOWKER, M ;

MADIX, RJ .

SURFACE SCIENCE, 1981, 102 (2-3) :542-565

[5]

Theoretical studies on the adsorption and decomposition of H2O on Pd(111) surface [J].

Cao, Yilin ;

Chen, Zhao-Xu .

SURFACE SCIENCE, 2006, 600 (19) :4572-4583

[6]

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

[7]

INFRARED STUDIES OF THE MECHANISM OF METHANOL DECOMPOSITION ON CU/SIO2 [J].

CLARKE, DB ;

LEE, DK ;

SANDOVAL, MJ ;

BELL, AT .

JOURNAL OF CATALYSIS, 1994, 150 (01) :81-93

[8]

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

Foo, Agnes S. Y. ;

Lim, Kok Hwa .

CATALYSIS LETTERS, 2009, 127 (1-2) :113-118

[9]

Adsorption of the formate species on copper surfaces: a DFT study [J].

Gomes, JRB ;

Gomes, JANF .

SURFACE SCIENCE, 1999, 432 (03) :279-290

[10]

A DFT study of dioxymethylene adsorption on the copper (111) surface [J].

Gomes, JRB ;

Gomes, JANF .

ELECTROCHIMICA ACTA, 1999, 45 (4-5) :653-658

← 1 2 3 4 →