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首页> 外文期刊>Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature >How H_2 can be formed by the interaction of Al atoms with a few water molecules: A theoretical study
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How H_2 can be formed by the interaction of Al atoms with a few water molecules: A theoretical study

机译：Al原子与一些水分子的相互作用如何形成H_2：理论研究

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The interaction of individual Al atoms with a few water molecules or water clusters may result in the generation of HAlOH·(n - 1)H_2O or AlOH·(n - 1)H_2O + H. It is shown how these species may undergo further reactions and produce molecular hydrogen as well as Al hydroxides and related species in the gas phase and inert matrices by means of an analysis of the potential energy surfaces. The most likely reaction schemes and the corresponding intermediates are identified. HAlOH·(n - 1)H_2O can generate both Al(OH)_2·(n - 2)H_2O + H _2 and AlOH·(n - 1)H_2O + H; generation of AlO·(n - 1)H_2O + H_2 is not competitive. AlOH·(n - 1)H_2O (n > 2) can easily recombine with a hydrogen atom producing H_2 and hydrated Al(OH)_2. The stability of a single hydrated AlO molecule is examined; we have found some reaction paths leading to Al(OH)_2·(n - 2)H_2O with very small or no barrier. There is no indication that ionic mechanisms may play a significant role.
机译：单个Al原子与少量水分子或水簇的相互作用可能导致HAlOH·（n-1）H_2O或AlOH·（n-1）H_2O + H的生成。表明了这些物质如何发生进一步的反应并通过分析势能面，在气相和惰性基质中产生分子氢，氢氧化铝和相关物质。确定了最可能的反应方案和相应的中间体。 HAlOH·（n-1）H_2O可以同时生成Al（OH）_2·（n-2）H_2O + H _2和AlOH·（n-1）H_2O + H。 AlO·（n-1）H_2O + H_2的生成没有竞争力。 AlOH·（n-1）H_2O（n> 2）可以很容易地与氢原子重组产生H_2和水合的Al（OH）_2。检查单个水合AlO分子的稳定性;我们发现了一些导致Al（OH）_2·（n-2）H_2O很小或没有势垒的反应路径。没有迹象表明离子机制可能起重要作用。

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