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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >First Principles Investigation of H Addition and Abstraction Reactions on Doped Aluminum Clusters
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First Principles Investigation of H Addition and Abstraction Reactions on Doped Aluminum Clusters

机译：掺杂铝团簇上H加成和抽象反应的第一性原理研究

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We have investigated axial interactions of H2 with Al12X (X ) Mg, Al, and Si) clusters and found that homolytic dissociation leading to Al12XH and H atom proceeds without a barrier but is an extremely endothermic process. The calculated difference in energy of the addition and abstraction reactions indicates that any Al12X-based hydrogen storage technology that involves predissociation of H2 will be limited by the competing processes. We have also discovered that while there is a modest barrier for dissociation of H2 on a single Al12Mg cluster to give the dihydride, the process occurs spontaneously between two closely spaced Al12Mg clusters, resulting in the formation of two Al12MgH species. Doping of the cluster with an electropositive atom (Mg) enables the transfer of electron density to the Al cage, which enhances H2 dissociation. The information gained can contribute to the design of novel solid-state materials made of doped Al clusters, which may ultimately be suitable for catalytic processes.
机译：我们研究了H2与Al12X（X）Mg，Al和Si）团簇的轴向相互作用，发现导致Al12XH和H原子的均相解离没有障碍，但是是一个极端吸热的过程。计算得出的加成反应和抽象反应的能量差表明，任何涉及H2预离解的基于Al12X的储氢技术都将受到竞争过程的限制。我们还发现，虽然在单个Al12Mg团簇上存在适度的H2分解以生成二氢化物的障碍，但该过程自发发生在两个紧密间隔的Al12Mg团簇之间，导致形成了两个Al12MgH物种。用正电原子（Mg）掺杂簇可使电子密度转移到Al笼中，从而增强H2的离解。获得的信息可有助于设计由掺杂的Al团簇制成的新型固态材料，该材料最终可能适用于催化过程。

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