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Surface accumulation and acid–base equilibrium of phenol at the liquid–vapor interface
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2024-08-23 , DOI: 10.1039/d4cp02212b Clemens Richter 1 , Rémi Dupuy 2 , Florian Trinter 1 , Tillmann Buttersack 1 , Louisa Cablitz 1 , Shirin Gholami 1 , Dominik Stemer 1 , Christophe Nicolas 3 , Robert Seidel 4 , Bernd Winter 1 , Hendrik Bluhm 1
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2024-08-23 , DOI: 10.1039/d4cp02212b Clemens Richter 1 , Rémi Dupuy 2 , Florian Trinter 1 , Tillmann Buttersack 1 , Louisa Cablitz 1 , Shirin Gholami 1 , Dominik Stemer 1 , Christophe Nicolas 3 , Robert Seidel 4 , Bernd Winter 1 , Hendrik Bluhm 1
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We have investigated the surfactant properties of phenol in aqueous solution as a function of pH and bulk concentration using liquid-jet photoelectron spectroscopy (LJ-PES) and surface tension measurements. The emphasis of this work is on the determination of the Gibbs free energy of adsorption and surface excess of phenol and its conjugate base phenolate at the bulk pKa (9.99), which can be determined for each species using photoelectron spectroscopy. These values are compared to those obtained in measurements well below and well above the pKa, where pure phenol or phenolate, respectively, are the dominant species, and where the Gibbs free energy of adsorption determined from surface tension and LJ-PES data are in excellent agreement. At the bulk pKa the surface-sensitive LJ-PES measurements show a deviation of the expected phenol/phenolate ratio in favor of phenol, i.e., an apparent upward shift of the 
at the surface. In addition, the Gibbs free energies of adsorption determined by LJ-PES at the bulk pKa for phenol and phenolate deviate from those observed for the pure solutions. We discuss these observations in view of the different surface propensity of phenol and phenolate as well as potential cooperative interactions between them in the near-surface region.
中文翻译：
苯酚在液-气界面的表面积累和酸-碱平衡
我们使用液体喷射光电子能谱 （LJ-PES） 和表面张力测量研究了苯酚在水溶液中的表面活性剂性质与 pH 值和体积浓度的关系。这项工作的重点是测定苯酚及其共轭碱酚酸盐在体积 pKa （9.99） 时的吸附自由能和表面过量，这可以使用光电子能谱确定每种物质。将这些值与远低于和远高于 pKa 的测量中获得的值进行比较，其中纯酚或酚酸盐分别是主要物质，并且由表面张力和 LJ-PES 数据确定的吉布斯吸附自由能非常一致。在块体p Ka 处，表面敏感的 LJ-PES 测量显示预期的苯酚/酚酸酯比率的偏差有利于苯酚，即表面的明显上移 。此外，LJ-PES 在苯酚和酚酸盐的块体 pKa 下测定的吸附吉布斯自由能与在纯溶液中观察到的吉布斯自由能不同。鉴于苯酚和酚酸盐的不同表面倾向以及它们在近表面区域的潜在合作相互作用，我们讨论了这些观察结果。
更新日期：2024-08-27
at the surface. In addition, the Gibbs free energies of adsorption determined by LJ-PES at the bulk pKa for phenol and phenolate deviate from those observed for the pure solutions. We discuss these observations in view of the different surface propensity of phenol and phenolate as well as potential cooperative interactions between them in the near-surface region.
中文翻译：
苯酚在液-气界面的表面积累和酸-碱平衡
我们使用液体喷射光电子能谱 （LJ-PES） 和表面张力测量研究了苯酚在水溶液中的表面活性剂性质与 pH 值和体积浓度的关系。这项工作的重点是测定苯酚及其共轭碱酚酸盐在体积 pKa （9.99） 时的吸附自由能和表面过量，这可以使用光电子能谱确定每种物质。将这些值与远低于和远高于 pKa 的测量中获得的值进行比较，其中纯酚或酚酸盐分别是主要物质，并且由表面张力和 LJ-PES 数据确定的吉布斯吸附自由能非常一致。在块体p Ka 处，表面敏感的 LJ-PES 测量显示预期的苯酚/酚酸酯比率的偏差有利于苯酚，即表面的明显上移
。此外，LJ-PES 在苯酚和酚酸盐的块体 pKa 下测定的吸附吉布斯自由能与在纯溶液中观察到的吉布斯自由能不同。鉴于苯酚和酚酸盐的不同表面倾向以及它们在近表面区域的潜在合作相互作用，我们讨论了这些观察结果。
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