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Aluminum cluster for CO and O2 adsorption
Bipasa Samanta1, Turbasu Sengupta2, Sourav Pal3,4
1Department of Chemistry, Indian Institute of Technology, Powai, Mumbai, 400076, India. bipasa.sam@gmail.com.
Journal of Molecular Modeling
|December 8, 2018
Summary
Aluminum clusters show potential for adsorbing carbon monoxide (CO) and oxygen (O2). Oxygen adsorption enhances CO binding, suggesting aluminum clusters could be useful for environmental CO removal and catalysis.
Area of Science:
- Environmental chemistry
- Materials science
- Computational chemistry
Background:
- Low-temperature CO oxidation to CO2 is environmentally significant.
- CO adsorption is crucial for mitigating pollution.
- Gold and silver clusters are known catalysts, but aluminum's potential is unexplored.
Purpose of the Study:
- To investigate the potential of aluminum (Al) clusters for gas adsorption, specifically CO.
- To explore the effect of pre-adsorbed oxygen on CO adsorption on Al clusters.
Main Methods:
- Density Functional Theory (DFT) calculations.
- M062X/TZVP level of theory.
- Investigated binding energies (BE) of CO and O2 on Al clusters.
Main Results:
- Aluminum clusters exhibit high binding energy values for both CO and O2 adsorption.
- Oxygen adsorption on Al clusters is more facile than CO adsorption.
- Pre-adsorbed oxygen significantly affects the binding energy of CO on Al clusters.
Conclusions:
- Aluminum clusters demonstrate potential as adsorbents for CO and O2.
- The interaction of O2 with Al clusters can enhance CO adsorption.
- This study opens avenues for using Al clusters in environmental remediation and catalysis.
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