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The adsorption of halogen molecules on Ti (110) surface

机译：Ti（110）表面上的卤素分子的吸附

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摘要

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.
机译：由于其技术应用，卤素对金属表面上的卤素吸附和对材料表面处理，腐蚀保护和蚀刻的主要相关性。在这项工作中，使用第一原理方法来研究卤素分子对Ti（110）表面的相互作用。本结果表明，卤素分子的吸附是放热的，并通过解离键合发生。发现HF分子比HI分子更热稳定。此外，我们的结果表明，Ti（110）表面上的卤素离子的吸附性比卤素分子的吸附能量有利。测试可能的吸附位点，并且发现顶部位点位置是最有利的，然后是卤素的空心和桥接部位。此外，结果表明吸附能量强度和电荷转移之间的线性关系。而且，研究了状态和电荷密度差异的密度，以研究电子相互作用。电荷再分配显示了卤素区域Ti原子和电荷积累的电子耗尽。

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  • 来源
    《Journal of Materials Research》 |2021年第3期|592-601|共10页
  • 作者

    D. M. Tshwane; R. Modiba; G. Govender; P. E. Ngoepe; H. R. Chauke;

  • 作者单位

    Materials Modelling Centre University of Limpopo Private Bag X1106 Sovenga 0727 South Africa Materials Science and Manufacturing CSIR PO Box 395 Pretoria 0001 South Africa;

    Materials Modelling Centre University of Limpopo Private Bag X1106 Sovenga 0727 South Africa Materials Science and Manufacturing CSIR PO Box 395 Pretoria 0001 South Africa;

    Materials Science and Manufacturing CSIR PO Box 395 Pretoria 0001 South Africa;

    Materials Modelling Centre University of Limpopo Private Bag X1106 Sovenga 0727 South Africa;

    Materials Modelling Centre University of Limpopo Private Bag X1106 Sovenga 0727 South Africa;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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  • 正文语种 eng
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