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Aluminum cluster for CO and O2 adsorption

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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.

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

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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.

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Authors and Affiliations

  1. Department of Chemistry, Indian Institute of Technology, Powai, Mumbai, 400076, India

    Bipasa Samanta & Sourav Pal

  2. Physical Chemistry Division, CSIR National Chemical Laboratory, Pune, 411008, India

    Turbasu Sengupta

  3. Department of Chemical Science, Indian Institute of Science Education and Research, Kolkata, Mohanpur, Nadia, West Bengal, 741246, India

    Sourav Pal

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  1. Bipasa Samanta
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  2. Turbasu Sengupta
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Correspondence to Bipasa Samanta or Sourav Pal.

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This paper belongs to Topical Collection International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

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Samanta, B., Sengupta, T. & Pal, S. Aluminum cluster for CO and O2 adsorption. J Mol Model 25, 2 (2019). https://doi.org/10.1007/s00894-018-3869-3

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