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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >H_2 Elimination from Hydrated Aluminum Clusters: Acid-Base Reaction Mediated by Intracluster Proton Transfer
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H_2 Elimination from Hydrated Aluminum Clusters: Acid-Base Reaction Mediated by Intracluster Proton Transfer

机译：从水合铝簇中消除H_2：簇内质子转移介导的酸碱反应

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摘要

The reactivity of different [Al, 20H_2O]~+ clusters was investigated using gradient-corrected DFT. In clusters with the stoichiometry [AlH(OH)(H_2O)_(19)]~+, which contain a four-fold-coordinated Al~(III), H_2 formation was found to occur according to the following mechanism: First a proton is released within the cluster by hydrolysis of a first shell H_2O. By successive proton-transfer reactions in the hydrogen-bonded network of the cluster, the proton migrates to the hydridic H at the Al~(III) cation. Finally, hydride ion and proton recombine to H_2 in an acid-base reaction. The activation barrier for this process was determined to be 45 kJ mol~(-1). No H_2 formation was found in hydrated Al~I clusters, [Al~I(H_2O)_(20)]~+.
机译：使用梯度校正的DFT研究了不同的[Al，20H_2O]〜+簇的反应性。在化学计量为[AlH（OH）（H_2O）_（19）]〜+的簇中，该簇含有四配位的Al〜（III），根据以下机理发现发生了H_2的形成：首先是质子通过第一壳H_2O的水解在团簇内释放H 2O。通过在团簇的氢键网络中连续的质子转移反应，质子迁移到Al〜（III）阳离子上的氢H。最后，氢化物离子和质子在酸碱反应中重组为H_2。确定该过程的活化势垒为45 kJ mol〜（-1）。在水合的Al〜I团簇[Al〜I（H_2O）_（20）]〜+中未发现H_2的形成。

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