Protonation of water clusters induced by hydroperoxyl radical surface adsorption.
Protonation of water clusters induced by hydroperoxyl radical surface adsorption.
复制标题
氢过氧自由基表面吸附诱导水簇的质子化。
作者：
M. Torrent‐Sucarrat;M. Ruiz‐López;M. Martins‐Costa;J. S. Francisco;J. Anglada
我们通过量子化学计算研究了(H(2)O)(20)和(H(2)O)(21)簇表面的HO(2)吸附和酸解离过程。我们的结果表明自由基在簇上形成稳定的氢键复合物。在(H(2)O)(21)簇的情况下，HO(2)酸解离更有利，其中内部水分子起着至关重要的作用。事实上，HO(2) 的酸解离被发现分两步发生。第一步涉及簇中的 H(2) O 自电离，第二步涉及质子从 HO(2) 自由基转移到氢氧根阴离子。簇表面上HO(2)自由基的存在促进簇中水的自电离。
We have investigated the HO(2) adsorption and acid dissociation process on the surface of (H(2)O)(20) and (H(2)O)(21) clusters by using quantum-chemistry calculations. Our results show that the radical forms a stable hydrogen-bond complex on the cluster. The HO(2) acid dissociation is more favorable in the case of the (H(2)O)(21) cluster, for which the inner water molecule plays a crucial role. In fact, acid dissociation of HO(2) is found to occur in two steps. The first step involves H(2) O autoionization in the cluster, and the second one involves the proton transfer from the HO(2) radical to the hydroxide anion. The presence of the HO(2) radicals on the surface of the cluster facilitates water autoionization in the cluster.
影响因子：
4.5
作者：
Kehrer, JP
通讯作者：
Kehrer, JP