Reactions involving some gas molecules through sequestration on Al₁₂ Be cluster: An electron density based study

Area of Science:

• Computational chemistry
• Materials science
• Surface science

Background:

• Alloy clusters are promising for catalysis and gas capture.
• Understanding gas-molecule interactions with metal clusters is crucial for developing new technologies.

Purpose of the Study:

• To investigate the adsorption and reactivity of various gas molecules on the Al12Be cluster.
• To assess the potential of Al12Be for gas sequestration and catalysis.

Main Methods:

• Density Functional Theory (DFT) computations.
• Thermochemical and energetic analyses.
• Atoms-in-Molecule (AIM) analysis.

Main Results:

• Al12Be cluster exhibits favorable adsorption for a wide range of gas molecules (CO, NO, CO2, etc.).
• Adsorbed gas molecules reach an activated state on the cluster surface.
• Reactions like CO oxidation, CH3F/C2H5F addition, NH3 decomposition, NO dissociation, and C2H2 hydrogenation are thermodynamically favorable.
• Five key reactions are also kinetically favorable at ambient temperature and pressure.

Conclusions:

• The Al12Be cluster is a promising material for gas sequestration and catalysis.
• Favorable adsorption and reaction energetics suggest potential applications in environmental remediation and chemical synthesis.
• The cluster's ability to activate and facilitate reactions under mild conditions is significant.