Structure of an electrochemically activated water film on the pyrite surface

DOI: https://doi.org/10.30686/1609-9192-2025-4S-63-67

Читать на русскоя языкеK.V. Prokhorov1, M.A. Chibisova1, A. Srivastava2
1 Mining Institute of the Far Eastern Branch of the Russian Academy of Sciences, Khabarovsk, Russian Federation
2 Indian Institute of Information Technology and Management, Gwalior, India
Russian Mining Industry №4S / 2025 p. 63-67

Abstract: The objective of this research was to perform experimental and theoretical studies to gain a detailed insight into the kinetics of the FeS2 particle attachment to the surface of the air bubbles and to explore the possibility of intensifying the FeS2 particle attachment in the elementary flotation process through electrochemical activation of the solutions. This study modeled the molecular structure of the water films on the pyrite (100) surface using the density functional theory (DFT) to investigate the effects of hydronium ions on the surface bonding interactions. Adding hydronium ions to the water films weakens the Fe–O interaction, increases the Fe–O bond distance from 2.145 to 3.245 Å and, consequently, reduces the hydrogen bonding among the water molecules within the 5.5 Å range of the FeS2 surface. Molecular dynamics simulations further revealed the proton transfer dynamics from the subsurface to the upper water layers, aligning with experimental observations of the kinetics of pyrite particle attachment to the air bubbles. Electrochemical activation of the sodium bicarbonate solution enhanced the pyrite particle loading on the bubbles by up to 32% compared to the non-activated solution

Keywords: pyrite, flotation, density functional theory, molecular dynamics, interfacial water

Acknowledgments: The research was financially supported by a grant from the Russian Science Foundation No. 24-27-20084, https://rscf.ru/project/24-27-20084/ and a grant in the form of subsidies from the regional budget of the Khabarovsk Territory (Agreement No. 110С/2024 as of July 31, 2024)

For citation: Prokhorov K.V., Chibisova M.A., Srivastava A. Structure of an electrochemically activated water film on the pyrite surface. Russian Mining Industry. 2025;(4S):63–67. (In Russ.) https://doi.org/10.30686/1609-9192-2025-4S-63-67

Article info

Received: 02.07.2025

Revised: 13.08.2025

Accepted: 19.08.2025

Information about the authors

Konstantin V. Prokhorov – Cand. Sci. (Eng.), Leading Researcher, Mining Institute of the Far Eastern Branch of the Russian Academy of Sciences, Khabarovsk, Russian Federation; https://orcid.org/0000-0003-4569-1928; e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.

Mary A. Chibisova – Cand. Sci. (Phys. & Math.), Leading Researcher, Data-Processing Center, Mining Institute of the Far Eastern Branch of the Russian Academy of Sciences, Khabarovsk, Russian Federation;

Anurag Srivastava – Ph.D., Professor, Advanced Materials Research Group, CNT Lab, ABV – Indian Institute of Information Technology and Management, Gwalior, Madhya Pradesh, India.

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