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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Samanta B,Sengupta T,Pal Sdoi
10.1007/s00894-018-3869-3subject
Has Abstractpub_date
2018-12-06 00:00:00pages
2issue
1eissn
1610-2940issn
0948-5023pii
10.1007/s00894-018-3869-3journal_volume
25pub_type
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