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On the nature of active sites for formic acid decomposition on gold catalysts

机译：甲酸的活动网站的性质分解黄金催化剂

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Formic acid decomposition has been studied experimentally on supported gold nanoparticles with strong evidence showing the critical role of gold clusters in the subnanometer range in catalyzing the reaction. However, there is a lack of theoretical studies capable of explaining these experimental observations. In this work, without accounting for support effects, vapor phase formic acid decomposition was studied systematically on sub- nanometric gold clusters from Au4 to Au25, among which several candidate Au clusters were identified as promising active site models for Au/ SiC catalysts. Combining theoretical and experimental results suggested that the active site on Au/ SiC catalysts could be represented by an Au18 cluster, on which the reaction rates calculated from the microkinetic model closely match the experimentally measured rates. On Au18, formic acid decomposition proceeds through the same formate mediated pathway as that on extended Au surfaces ( HCOOH. HCOO + H. CO2 + 2H. CO2 + H2), with the reaction taking place on a triangular Au3 site where the reactive Au atoms have a coordination number of 5. Despite the fact that other Au clusters among those studied, including Au17 and Au19, also expose the same triangular Au3 site, they were not found to be an accurate representation of the active sites, suggesting an atomspecific activity of gold clusters for formic acid decomposition.
机译：甲酸分解进行了研究实验支持的金纳米粒子强有力的证据显示的关键作用黄金集群subnanometer范围催化反应。理论研究的解释能力这些实验观察。没有占的支持效果,蒸汽期甲酸分解进行了研究子——nanometric黄金集群系统从Au4 Au25,其中几个候选人非盟集群被认为是有前途的活跃网站模型为非盟/ SiC催化剂。理论和实验结果的活性位点Au /碳化硅催化剂由一个Au18集群,从microkinetic反应速率计算模型匹配实验测量利率。通过相同的甲酸介导在扩展盟表面(HCOOH通路。HCOO H .二氧化碳+ 2H。发生在一个三角形的Au3网站的地方活性金原子的配位数5. 这些研究,包括Au17和Au19也暴露相同的三角形Au3网站没有发现的一个精确的表示活跃的网站,表明atomspecific活动甲酸分解的黄金集群。

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