Herein, we have investigated the interfacial properties of Cu(111) and Cu(100) in phosphate buffer solutions at different pH conditions and in presence of CO. Ab initio molecular simulations of the Cu-electrolyte interface were combined with voltammetric experiments carried out on Cu(100) and Cu(111) single-crystalline electrodes. We show that the adsorption strength of phosphate species on the different Cu facets affects the potential range at which CO poisons the surface. The properties of the Cu-electrolyte interface controls the potential range for CO reduction on Cu.

中文翻译：

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pH和阴离子对用于Cu电还原的Cu-磷酸盐界面的影响

本文中，我们研究了在不同pH条件下和存在CO的情况下磷酸盐缓冲溶液中Cu（111）和Cu（100）的界面性质。Cu-电解质界面的从头算分子模拟与伏安法进行的伏安实验相结合Cu（100）和Cu（111）单晶电极。我们表明，磷酸盐种类在不同的Cu面上的吸附强度会影响CO毒化表面的潜在范围。Cu-电解质界面的性质控制了Cu上CO还原的潜在范围。