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First-principles study of coadsorption of Cu2+ and Cl- ions on the Cu (110) surface

机译：Cu2 +和Cu（110）表面上Cu2 +和Cl-离子的辅助研究的第一原理研究

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摘要

Motivated by the importance of Cl- in the industrial electrolytic Cu plating process, we study the coadsorption of Cl- and Cu2+ on the Cu (110) surface using first-principles density functional theory (DFT) calculations. We treat the solvent implicitly by solving the linearized Poisson-Boltzmann equation and evaluate the electrochemical potential and energetics of ions with the computational hydrogen electrode approach. We find that Cl- alone is hardly adsorbed at sufficiently negative electrochemical potentials mu(Cl) but stable phases with half and full Cl- coverage was observed as mu(Cl) is made more positive. For Cl- and Cu2+ coadsorption, we identified five stable phases for electrode biases between -2V < U-SHE < 2V, with two being Cl- adsorption phases, two being Cl- + Cu2+ coadsorption phases and one being a pure Cu2+ adsorption phase. In general, the free energy of adsorption for the most stable phases at larger |U-SHE| are dominated by the energy required to move electrons between the system and the Fermi level of the electrode, while that at smaller |U-SHE| are largely dictated by the binding strength between Cl- and Cu2+ adsorbates on the Cu (110) substrate. In addition, by studying the free energy of adsorption of Cu2+ onto pristine and Cl- covered Cu (110), we conclude that the introduction of Cl- ion does not improve the energetics of Cu2+ adsorption onto Cu (110).
机译：通过氯离子在工业电解镀铜过程中的重要性的启发，我们研究Cl-和铜在Cu（110）表面的+使用第一原理密度泛函理论（DFT）计算的共吸附。我们通过求解线性泊松波尔兹曼方程隐含地治疗所述溶剂和评估的电化学电势，并与计算氢电极的方法的离子的能量学。我们发现，氯离子单独很难吸附在足够负电化学势亩（CL），但半和全氯离子覆盖率稳定相被观察亩（CL）变得更加积极。对于Cl-和Cu2 +的共吸附，我们鉴定为-2V

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  • 来源
    《RSC Advances》 |2020年第14期|共6页
  • 作者

    Khoo Khoong Hong; Srinivasan Bharathi Madurai; Hariharaputran Ramanarayan; Joshi Chaitanya Amol; Tai-Yen David Wu; Jin Hongmei;

  • 作者单位

    ASTAR Inst High Performance Comp 1 Fusionopolis Way Singapore 138632 Singapore;

    ASTAR Inst High Performance Comp 1 Fusionopolis Way Singapore 138632 Singapore;

    ASTAR Inst High Performance Comp 1 Fusionopolis Way Singapore 138632 Singapore;

    ASTAR Inst High Performance Comp 1 Fusionopolis Way Singapore 138632 Singapore;

    ASTAR Inst High Performance Comp 1 Fusionopolis Way Singapore 138632 Singapore;

    ASTAR Inst High Performance Comp 1 Fusionopolis Way Singapore 138632 Singapore;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
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