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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Surface Chemistry of GaP(001) and InP(001) in Contact with Water
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Surface Chemistry of GaP(001) and InP(001) in Contact with Water

机译：GaP（001）和InP（001）与水接触的表面化学

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摘要

We report the results of total-energy density functional theory and ab initio molecular dynamics simulations of (001) surfaces of InP and GaP in contact with gas-phase and liquid water. Both pristine and oxygen-rich surfaces (representing a submonolayer native surface oxide) are considered. We find that gas-phase binding of water on pristine mixed-dimer (5(2X4) reconstructions of InP/ GaP(OOl) is comparable to the solvation energy of liquid water, and that the barriers for room-temperature dissociation are high. In the presence of a submonolayer surface oxide, water binding and dissociation instead become strongly exothermic and proceed with almost no barrier. In this case, the surface chemistry at the interface with liquid water differs significantly from that of gas-phase water adsorption due to the formation of strong, low-barrier hydrogen bonds between surface adsorbates and water molecules. Water dissociation on the oxygen-rich surface is accompanied by extremely rapid local proton hopping between hydrogen-bonded surface adsorbates.
机译：我们报告的总能量密度泛函理论和InP和GaP（001）表面与气相和液态水接触的从头算分子动力学模拟的结果。原始表面和富氧表面（代表亚单层天然表面氧化物）均被考虑。我们发现，水在原始混合二聚体（InP / GaP（OOl）的5（2X4）重构）上的水相结合与液态水的溶剂化能相当，并且室温离解的障碍也很高。亚单层表面氧化物的存在，水的结合和解离变得强烈放热，并且几乎没有障碍地进行，在这种情况下，由于形成水，与液态水的界面处的表面化学与气相水的吸附明显不同。表面吸附物和水分子之间的强，低势垒氢键，富氧表面的水离解伴随着氢键表面吸附物之间极快速的局部质子跳跃。

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