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

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First-principles study of coadsorption of Cu2+ and Cl- ions on the Cu (110) surface
Title:
First-principles study of coadsorption of Cu2+ and Cl- ions on the Cu (110) surface
Journal Title:
RSC Advances
Keywords:
Publication Date:
26 February 2020
Citation:
RSC Adv., 2020,10, 8212-8217
Abstract:
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 μCl but stable phases with half and full Cl− coverage was observed as μCl is made more positive. For Cl− and Cu2+ coadsorption, we identified five stable phases for electrode biases between −2V < USHE < 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 |USHE| are dominated by the energy required to move electrons between the system and the Fermi level of the electrode, while that at smaller |USHE| 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).
License type:
http://creativecommons.org/licenses/by/4.0/
Funding Info:
This research is supported by the Agency for Science, Technology and Research (A*STAR) under its Defect Science Program Grant No. 1622400013.
Description:
ISSN:
2046-2069
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