In this work, a theoretical investigation of the effects caused by the doping of C with silicon (Si) atom as well as the adsorption of CO, CO and N gases to C and CSi fullerenes was carried out. In concordance with previous studies, it was found that the choice of the doping site can control the structural, electronic, and energetic characteristics of the CSi system. The ability of C and CSi to adsorb CO, CO and N gas molecules was evaluated. In order to modulate the process of adsorption of these chemical species to CSi, an externally oriented electric field was included in the theoretical calculations. It was observed that CSi is highly selective with respect to CO adsorption. Upon the increase of the electric field intensity the adsorption energy was magnified correspondingly and that the interaction between CO and CSi changes in nature from a physical adsorption to a partial covalent character interaction.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9105219 | PMC |
| http://dx.doi.org/10.3390/molecules27092968 | DOI Listing |
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