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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Depth-Dependent Dissociation of Nitric Acid at an Aqueous Surface: Car-Parrinello Molecular Dynamics
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Depth-Dependent Dissociation of Nitric Acid at an Aqueous Surface: Car-Parrinello Molecular Dynamics

机译：硝酸在水表面的深度依赖性解离：Car-Parrinello分子动力学

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摘要

The acid dissociation of a nitric acid HNO3 molecule located at various depths in a water slab is investigated via Car—Parrinello molecular dynamics simulations. HNO3 is found to remain molecular when it is adsorbed on top of the surface with two hydrogen-bonds, and to dissociate—although not always by transferring a proton to a water molecule within a few picoseconds when embedded at various depths within the aqueous layer. The acid dissociation events are analyzed and discussed in terms of the proton donor—acceptor 0—0 hydrogen bonding distance and the configurations of the nearest-neighbor solvent waters of an HNO3·H2O pair. Four key structural features for the HNO3 acid dissociation are identified and employed to analyze the trajectory results. Key solvent motions for the dissociation include the decrease of the proton donor—acceptor O—O hydrogen bonding distance and a 4 to 3 coordination number change for the proton-accepting water. The Eigen cation (H3O~+), rather than the Zundel cation (H5O_2~+), is found to be predominant next to the NO3~ ion in contact ion pairs in all cases.
机译：通过Car-Parrinello分子动力学模拟研究了位于水平板中不同深度的硝酸HNO3分子的酸解离。当HNO3被两个氢键吸附在表面顶部时，HNO3仍保留分子状态，并且会解离-尽管并非总是通过在几微微秒内将质子嵌入水层中的不同深度将质子转移至水分子来实现。根据质子供体-受体0-0氢键的距离以及HNO3·H2O对的最邻近溶剂水的构型，对酸解离事件进行了分析和讨论。确定了HNO3酸离解的四个关键结构特征，并将其用于分析轨迹结果。离解的关键溶剂运动包括质子供体-受体O-O氢键距离的减少以及质子接受水的4至3配位数变化。在所有情况下，发现本征阳离子（H3O〜+）而非Zundel阳离子（H5O_2〜+）在接触离子对中仅次于NO3〜离子。

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