Abstract Theoretical study of the adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni–Cr(111) surfaces has been investigated systematically. The stable co-adsorption configurations and corresponding adsorption energies for H2O molecule and halogen atom were obtained. It was found that the halogen atom strengthens the interaction of H2O with Ni surfaces. The corresponding activation barriers and reaction energies of complete water dissociation were determined. The results show that the pre-adsorbed halogen changes the rate-determining step from the dissociation of OH group to the first step dissociation of H2O molecule. The activation barrier for H2O dissociation step increases significantly by halogen atom, together with lower exothermicity. These phenomena indicate that pre-adsorbed halogen can hinder the dissociation of H2O further retard the formation of protective oxide film.

中文翻译：

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卤素预吸附 Ni(111) 和 Ni-Cr(111) 表面上水的吸附和解离：DFT 研究

摘要 系统研究了水在卤素预吸附的 Ni(111) 和 Ni-Cr(111) 表面上的吸附和解离的理论研究。获得了稳定的共吸附构型和相应的 H2O 分子和卤素原子的吸附能。发现卤素原子加强了 H2O 与 Ni 表面的相互作用。确定了水完全离解的相应活化能垒和反应能。结果表明，预吸附的卤素将决定速率的步骤从OH基团的解离转变为H2O分子的第一步解离。H2O 解离步骤的激活势垒因卤素原子而显着增加，同时放热性降低。