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Abstract <p>A density functional theory (PBE-GGA and PBE-GGA-D3) study on the adsorption of H, C, O, OH, CO, COOH, HCOO, and HCOOH on the perfect and defective Au(110) surfaces is presented. The thermochemical decomposition of HCOOH on the perfect and defective Au(110) surfaces has been also examined by using the PBE-GGA functional. The adsorption energies, the preferred adsorption sites, the structural parameters, the work function change and the dipole moment change were determined. The Local Density of States (LDOS) have also been calculated. The DFT calculations have shown that, HCOOH weakly adsorbs on the Au surfaces, with the PBE-GGA functional, whereas, HCOOH is not stable with the PBE-GGA-D3 functional. Results obtained revealed that the HCOOH decomposition is endothermic on the perfect Au(110) surface. Whereas it is exothermic on the defective Au surfaces. This suggests that the presence of defects (Au adatom and a vacancy) may facilitate the fragmentation process. HCOOH thermochemistry calculations have also shown that the COOH dehydrogenation is more difficult than that of HCOO. Otherwise, COOH is easier to make than HCOO on the Au(110) surfaces.</p>

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DFT and DFT-D3 Calculations of HCOOH Adsorption and Decomposition on Perfect and Defective Au(110) Surfaces

  • 期刊论文

  • 发表日期：

    2025年6月1日

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  • C. C. Boungou,
  • G. B. Bouka-Pivoteau,
  • C. A. Mbakou-Mbodo,
  • B. R. Malonda-Boungou,
  • A. T. Raji,
  • P. S. Moussounda

摘要

Abstract

A density functional theory (PBE-GGA and PBE-GGA-D3) study on the adsorption of H, C, O, OH, CO, COOH, HCOO, and HCOOH on the perfect and defective Au(110) surfaces is presented. The thermochemical decomposition of HCOOH on the perfect and defective Au(110) surfaces has been also examined by using the PBE-GGA functional. The adsorption energies, the preferred adsorption sites, the structural parameters, the work function change and the dipole moment change were determined. The Local Density of States (LDOS) have also been calculated. The DFT calculations have shown that, HCOOH weakly adsorbs on the Au surfaces, with the PBE-GGA functional, whereas, HCOOH is not stable with the PBE-GGA-D3 functional. Results obtained revealed that the HCOOH decomposition is endothermic on the perfect Au(110) surface. Whereas it is exothermic on the defective Au surfaces. This suggests that the presence of defects (Au adatom and a vacancy) may facilitate the fragmentation process. HCOOH thermochemistry calculations have also shown that the COOH dehydrogenation is more difficult than that of HCOO. Otherwise, COOH is easier to make than HCOO on the Au(110) surfaces.