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Bonding, structural and thermodynamic analysis of dissociative adsorption of H3O+ ion onto calcite \( \left(10\overline{1}4\right) \) surface: CPMD and DFT calculations

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Abstract

We used density functional theory (DFT) and Car-Parrinello molecular dynamics (CPMD) simulation to investigate the adsorption and bond formation of hydronium ion (H3O+) onto a \( \left(10\overline{1}4\right) \) calcite surface. For surface coverage of 25% to 100%, the nature of H3O+ interaction was explored through electron density and energetics in the context of bond critical points. The adsorbate–adsorbent structure was studied by simulation of pair correlation function. The results revealed that dissociation into water molecule(s) and proton(s) complements H3O+ ion(s) adsorbtion. The H2O molecule adsorbs onto the surface via its O atom, and interacts with surface calcium in a closed-shell mode; the H+ ion makes a covalent bond to the surface oxygen while maintaining H-bonding with water. Adsorption energies were diminished by 70–90 kJ mol−1 when Obridge-bonded H+ ions transferred to the Oterminal manually. While dissociative adsorption of H3O+ ions is spontaneous at all surface coverages tested, the free energy was lowest at 75% coverage. Also, protonation of a completely pre-hydrated calcite surface leads to stronger interaction of water molecules with the surface. This unique outlook on hydrating calcite provides specific insights into biomineralization of this mineral, and helps depict further pH consequences in the field of biomaterial adsorption.

Dissociative adsorption of hydronium ion onto the surface of calcite

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Acknowledgments

The authors are indebted to the Research Council of the Shiraz University for financial support. Parallel computing facilities were granted in part by Enhanced Oil Recovery (EOR) Center of the College of Engineering. M.M.K. is thankful to Dr. Afshan Mohajeri for many bits of help.

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  1. Mohammad Hadi Ghatee

    Present address: Sharif Upstream Petroleum Research Institute, School of Chemical and Petroleum Engineering, Sharif University of Technology, Tehran, Iran

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  1. Department of Chemistry, Shiraz University, Shiraz, 71946, Iran

    Mohammad Hadi Ghatee & Mohammad Mehdi Koleini

  2. Department of Chemistry, University of Houston, Houston, TX, 77204-5003, USA

    Mohammad Hadi Ghatee

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Ghatee, M.H., Koleini, M.M. Bonding, structural and thermodynamic analysis of dissociative adsorption of H3O+ ion onto calcite \( \left(10\overline{1}4\right) \) surface: CPMD and DFT calculations. J Mol Model 23, 331 (2017). https://doi.org/10.1007/s00894-017-3499-1

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