Acrolein Hydrogenation on Ni(111)

被引：19

作者：

Luo, Qiquan ^{[1
]}

Wang, Tao ^{[1
]}

Beller, Matthias ^{[1
]}

Jiao, Haijun ^{[1
]}

机构：

[1] Univ Rostock, Leibniz Inst Katalyse eV, D-18059 Rostock, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2013年 / 117卷 / 24期

关键词：

TOTAL-ENERGY CALCULATIONS; SELECTIVE HYDROGENATION; ALPHA; BETA-UNSATURATED ALDEHYDES; CATALYTIC-HYDROGENATION; UNSATURATED ALDEHYDES; ACTIVE-SITES; FORMIC-ACID; ADSORPTION; SILVER; PT(111);

D O I：

10.1021/jp403972b

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：

Acrolein hydrogenation via ally! alcohol, propanal, and enol into propanol on the Ni(111) surface has been investigated using the spin-polarized periodic density functional theory method. On the basis of the computed adsorption energies and effective hydrogenation barriers, acrolein hydrogenation into propanal and ally! alcohol obeys the Langmuir-Hinshelwood mechanism and propanal formation is more favored kinetically and thermodynamically than ally! alcohol formation. Hydrogenation of propanal and allyl alcohol should follow the Eley-Rideal mechanism. The adsorption energies of acrolein, ally! alcohol, and propanal along with the partial hydrogenation selectivity on Ni, Au, Ag, Pt catalysts have been compared and discussed.

引用

页码：12715 / 12724

页数：10

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