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首页> 外文期刊>Journal of structural chemistry >Reaction mechanism of the preferential oxidation of the CO reaction in an H-2 stream over Cu-Ni bimetallic catalysts: A computational study
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Reaction mechanism of the preferential oxidation of the CO reaction in an H-2 stream over Cu-Ni bimetallic catalysts: A computational study

机译：Cu-Ni双金属催化剂H-2流中CO反应优先氧化的反应机理：计算研究

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The preferential oxidation (PROX, CO + H-2 + O-2 - CO2 + H2O) of the CO reaction in an H-2 stream is the simplest and most cost-effective method to remove CO gas to less than 10 ppm in reformed fuel gas. We study the mechanism of PROX of the CO reaction in the H-2 stream catalyzed by Cu (n) Ni (n = 3-12) clusters using a density functional theory (DFT) calculation to investigate bimetallic effects on the catalytic activation. Our results indicate that the Cu12Ni cluster is the most efficient catalyst for H-2 dissociation and the Cu6Ni cluster is the most efficient catalyst for CO-PROX in excess hydrogen among Cu (n) Ni (n = 3-12) clusters. To gain insight into the adsorption and dissociation of the H-2 molecule effect in the catalytic activity over the Cu12Ni cluster and the potential energy surfaces about PROX of CO oxidation on the Cu6Ni cluster, the nature of the interaction between the adsorbate and substrate is analyzed by detailed electron local densities of states (LDOS) as well as molecular structures.
机译：H-2流中的CO反应的优先氧化（PROx，CO + H-2 + O-2 - ＆GT; CO2 + H 2 O）是最简单，最具成本效益的方法，用于将CO气体除去少于10ppm在改革的燃料气体中。我们使用密度泛函理论（DFT）计算研究Cu（n）Ni（n = 3-12）簇催化的H-2流中CO反应的PRX的机制，以研究对催化活化的对比作用。我们的结果表明，Cu12Ni簇是H-2解离的最有效的催化剂，Cu6Ni簇是Cu（n）Ni（n = 3-12）簇中的过量氢中的CO-Prox中最有效的催化剂。为了深入了解H-2分子效应的吸附和解离在Cu12Ni簇上的催化活性和关于Cu6Ni簇上的CO氧化的潜在能量表面的潜在能量表面，分析了吸附物和基板之间的相互作用的性质通过详细的电子局部密度（LDO）以及分子结构。

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