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The adsorption of halogen molecules on Ti (110) surface

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  • Focus Issue: Surfaces and Interfaces in Electronics and Photonics
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Abstract

Adsorption of halogen on the metal surface has received much attention due to its technological applications and major relevance for material surface processing, corrosion protection and etching. In this work, first-principle approach was used to investigate the interaction of halogen molecules on Ti (110) surface. The present results revealed that adsorption of the halogen molecule is exothermic and occurs by dissociation bonding. The HF molecule was found to be more thermodynamically stable than the HI molecule. In addition, our results revealed that the adsorption of halogen ions on Ti (110) surface is energetically favourable than the adsorption of halogen molecule. The possible adsorption sites were tested, and the top site position was found to be the most favourable followed by the hollow and bridging site for both halogens. Furthermore, the results showed the linear relationship between adsorption energy strength and charge transfer. Also, the density of states and charge density difference was studied to investigate the electronic interaction. The charge redistribution showed an electron depletion on Ti atom and charge accumulation on the halogen region.

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Acknowledgments

The authors acknowledge the Department of Science and Innovation (DSI) and Council of Scientific Industrial Research (CSIR) for their financial support. Centre for High-Performance Computing (CHPC) for computing resources.

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Authors and Affiliations

  1. Materials Modelling Centre, University of Limpopo, Private Bag X1106, Sovenga, 0727, South Africa

    D. M. Tshwane, R. Modiba, P. E. Ngoepe & H. R. Chauke

  2. Materials Science and Manufacturing, CSIR, PO Box 395, Pretoria, 0001, South Africa

    D. M. Tshwane, R. Modiba & G. Govender

Authors
  1. D. M. Tshwane
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  2. R. Modiba
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  3. G. Govender
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  4. P. E. Ngoepe
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  5. H. R. Chauke
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Correspondence to H. R. Chauke.

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Tshwane, D.M., Modiba, R., Govender, G. et al. The adsorption of halogen molecules on Ti (110) surface. Journal of Materials Research 36, 592–601 (2021). https://doi.org/10.1557/s43578-021-00106-8

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  • DOI: https://doi.org/10.1557/s43578-021-00106-8

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