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Aluminum cluster for CO and O2 adsorption

  • Bipasa Samanta
  • Turbasu Sengupta
  • Sourav Pal
Original Paper
  • 25 Downloads
Part of the following topical collections:
  1. International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

Abstract

Low temperature oxidation of CO to CO2 is an important process for the environment. Similarly adsorption of CO from the releasing sources is also of major concern today. Whereas the potential of gold and silver clusters is well proven for the catalysis of the above mentioned reaction, the potential of aluminum (Al) clusters remains unexplored. The present study proves that, similar to the transition metals, Al clusters can also be used for adsorption of gases. We first tested the potential of Al cluster as adsorbents for CO. The high binding energy (BE) values prove that Al clusters can be used for adsorbing both CO and O2. Since oxygen binding is more facile, we adsorbed oxygen on Al and then checked the effect of this O2 on the BE of CO. The results were obtained by DFT calculations at M062X/TZVP level of theory.

Graphical abstract

Activation of carbon monoxide (CO) on oxygen-adsorbed aluminum (Al) cluster

Keywords

DFT Aluminum clusters CO adsorption O2 adsorption Charge decomposition analysis Wiberg bond indices 

Notes

Acknowledgments

B.S. would like to thank IITB for providing a Teaching Assistant fellowship and high performance computation facilities. T.S. would like to thank the University Grant Commission (UGC) for a Senior Research Fellowship (SRF). The authors acknowledge the Center of Excellence in Scientific Computing at CSIR-NCL. S.P. acknowledges the J.C. Bose Fellowship grant of SERB, India, towards partial fulfillment of this work.

Compliance with ethical standards

Conflict of interest

The authors declare no competing financial interest.

Supplementary material

894_2018_3869_MOESM1_ESM.docx (449 kb)
ESM 1 (DOCX 449 kb)

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of ChemistryIndian Institute of TechnologyMumbaiIndia
  2. 2.Physical Chemistry DivisionCSIR National Chemical LaboratoryPuneIndia
  3. 3.Department of Chemical ScienceIndian Institute of Science Education and ResearchNadiaIndia

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