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Computational modeling of the Nb -CO chemisorption process.

Caio Vinícius Sousa Costa1, Leonardo de Souza Barbosa2, Ricardo Gargano3

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Niobium clusters (Nb) show stability and can chemisorb carbon monoxide (CO), indicating potential applications in automotive catalysis. This study explored Nb-CO interactions using advanced computational methods.

Keywords:
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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Surface Science

Background:

  • Niobium (Nb) clusters exhibit unique electronic properties relevant to catalysis.
  • Investigating atmospheric pollutant adsorption on metal clusters is crucial for environmental applications.

Purpose of the Study:

  • To investigate the adsorption of carbon monoxide (CO) on niobium clusters (Nb).
  • To elucidate the reactive nature and stability of Nb and Nb-CO systems.
  • To explore potential technological applications of Nb clusters in catalysis.

Main Methods:

  • Employed Coupled-Cluster (CC) and Density Functional Theory (DFT) with HSE06 functional.
  • Utilized def2-QZVP and Def2-TZVP/C auxiliary basis sets for calculations.
  • Performed geometry optimization, electronic structure analysis, and IR vibrational spectra calculations.

Main Results:

  • Both Nb and Nb-CO clusters were found to be stable.
  • Evidence of chemisorption of CO onto the Nb cluster was observed.
  • Analysis of binding energies, charge distribution, and molecular orbitals provided insights into the interaction.

Conclusions:

  • The Nb cluster demonstrates a strong interaction with CO, suggesting chemisorption.
  • The findings support the potential of Nb clusters for use in automotive catalytic converters.
  • Further theoretical and experimental studies are recommended to validate these findings.