Ethanol Reforming on Co(0001) Surfaces: A Density Functional Theory Study

被引：32

作者：

Ma, Yuguang ^{[1
]}

Hernandez, Liliana ^{[1
]}

Guadarrama-Perez, Carlos ^{[1
]}

Balbuena, Perla B. ^{[1
]}

机构：

[1] Texas A&M Univ, Dept Chem Engn, College Stn, TX 77843 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 116卷 / 05期

关键词：

SUPPORTED COBALT CATALYSTS; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; HYDROGEN-PRODUCTION; BIO-ETHANOL; STEAM; TRANSITION; CO; 1ST-PRINCIPLES; DECOMPOSITION;

D O I：

10.1021/jp208179e

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：

A computational study using density functional theory is carried out to investigate the reaction mechanism of ethanol steam reforming on Co(0001) surfaces. The adsorption properties of the reactant, possible intermediates, and products are carefully examined. The reaction pathway and related transition states are also analyzed. According to our calculations, the reforming mechanism primarily consisting of dehydrogenation steps of ethanol, ethoxy, methanol, methoxy, and formic acid, is feasible on Co(0001) surfaces. It is also found that the reaction of formaldehyde yielding formic acid and hydrogen may not be an elementary reaction. The dehydrogenation of ethoxy possesses the highest barrier and is accordingly identified as the rate-determining step.

引用

页码：1409 / 1416

页数：8

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