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Effect of CO adsorption on properties of transition metal doped porphyrin: A DFT and TD-DFT study
| Content Provider | Semantic Scholar |
|---|---|
| Author | Ammar, H. Y. Badran, H. |
| Copyright Year | 2019 |
| Abstract | The structural, electronic and optical properties of transition metal doped porphyrin (TM@P; TM = Mn, Co, Fe, Cu, Ni, Zn) as well as the effect of CO adsorption on TM@P properties have been investigated using the density functional theory (DFT). The presented results include adsorption energies, bond lengths, electronic configurations, magnetic moments, density of states, frontier molecular orbitals, and UV-Vis. spectra. Our calculation results show that, the CO molecule favors to be adsorbed on TM-doped Porphyrin with its carbon head. The most energetically stable adsorption of CO is reported for Fe doped Porphyrin. The interaction between CO molecules with TM@P is attributed to donation-back donation as well as charge transfer mechanisms. Mn, Co and Fe-doped porphyrins have visible active nature which may be affected by CO adsorption, whereas, Ni, Cu and Zn-doped porphyrins have UV active nature which not affected by CO adsorption. These results may be meaningful for CO removal and detection. |
| File Format | PDF HTM / HTML |
| DOI | 10.1016/j.heliyon.2019.e02545 |
| Alternate Webpage(s) | https://ftp.ncbi.nlm.nih.gov/pub/pmc/oa_pdf/13/6d/main.PMC6812226.pdf |
| PubMed reference number | 31667395 |
| Alternate Webpage(s) | https://doi.org/10.1016/j.heliyon.2019.e02545 |
| Journal | Medline |
| Volume Number | 5 |
| Journal | Heliyon |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
