A comparative density functional theory study of the direct synthesis of H2O2 on Pd, Pt and Au surfaces

被引：67
作者：
Todorovic, R. [1 ]
Meyer, R. J. [1 ]
机构：
[1] Univ Illinois, Dept Chem Engn, Chicago, IL 60607 USA
来源：
CATALYSIS TODAY | 2011年 / 160卷 / 01期
基金：
美国国家科学基金会;
关键词：
Hydrogen peroxide; Gold; Palladium; Alloys; Density functional theory; Oxygen; Hydrogen; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; HYDROGEN-PEROXIDE; AB-INITIO; PALLADIUM CATALYSTS; METAL-SURFACES; O-2; H-2; ADSORPTION; ACCURATE;
D O I：
10.1016/j.cattod.2010.07.011
中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
The direct synthesis of hydrogen peroxide (H2O2) from hydrogen (H-2) and oxygen (O-2) on Pd(1 1 1), Pt(1 1 1), PdH(2 1 1) and Au0.89Pd0.11(2 2 1) catalysts was investigated through the use of Density Functional Theory calculations. Three formation steps and their competing (decomposition) counterparts were examined on all model surfaces: O-2 hydrogenation versus O-2 dissociation, OOH hydrogenation versus OOH dissociation, and H2O2 desorption versus H2O2 dissociation. We have found that as we change the surface from Pd to Pt to Au, the step which governs the non-selective formation of water shifts from O-2 dissociation to OOH dissociation to H2O2 decomposition. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：242 / 248
页数：7
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