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首页> 外文期刊>The Journal of Chemical Physics >The interaction of Al atoms with water molecules: A theoretical study
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The interaction of Al atoms with water molecules: A theoretical study

机译：Al原子与水分子的相互作用：理论研究

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The interaction of individual Al atoms with water molecules has been studied from the point of view of the energy by means of ab initio and DFT calculations in order to find the pathways for the generation of HAlOH· H2On or AlOH· H2On+H. The potential energy surface of the AlH2On+1n=0–3 systems has been explored for local minima and the relevant saddle points. The interaction of Al and several water molecules tends to produce low-lying local minima in which for n=2–3 Al is “inserted” into relatively compact structures of water molecules, so typically a ring is formed containing an Al·OH2 moiety. Isomerization of such moiety into HAlOH· H2On may take place through saddle points of the “relay” type; however those saddle points lie very close to Al·OH2 · H2On1+H2O, which means that such isomerization process has to compete with a water-elimination process. Larger systems AlH2On+1 n=4–7 have also been computed by means of a DFT method, as a first step to predict the behavior of isolated Al atoms in even larger clusters or in the bulk. Finally, an effective fragment potential method has been employed to simulate those large clusters together with a polarizable continuum model to take into account the effect of the bulk. Our results suggest that the reaction should take place in inert matrices and in the bulk. We also conclude that HAlOH·H2On and AlOH· H2On could be the intermediates involved in the generation of hydrogen by the interaction of Al atoms with water, so their production would be the critical step of such process.
机译：从能量的角度，已经通过从头算和DFT计算研究了各个Al原子与水分子的相互作用，以寻找产生HAlOH·H2On或AlOH·H2On + H的途径。已探究了AlH2On + 1n = 0–3系统的势能面，以求出局部最小值和相关的鞍点。 Al和几个水分子的相互作用往往会产生低洼的局部极小值，其中n = 2-3时，Al被“插入”到相对紧凑的水分子结构中，因此通常会形成一个包含Al·OH2部分的环。可以通过“接力”型的鞍点将这种部分异构化为HAlOH·H2On。但是，这些鞍点非常接近Al·OH2·H2On1 + H2O，这意味着这种异构化过程必须与除水过程竞争。还已经通过DFT方法计算了较大的系统AlH2On + 1 n = 4–7，这是预测更大的簇或整体中孤立的Al原子行为的第一步。最后，一种有效的碎片势方法已被用来模拟那些大型簇以及可极化的连续体模型，以考虑整体的影响。我们的结果表明，该反应应在惰性基质中进行。我们还得出结论，HAlOH·H2On和AlOH·H2On可能是通过Al原子与水的相互作用而产生氢的中间体，因此它们的生产将是该过程的关键步骤。

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