DFT Approach on Characterizing Various Configurations of Carbon Monoxide Uptake by a Single-Standing Iron-Doped Carbon Layer Surface

Density functional theory (DFT) calculations were carried out to characterize various configurations of carbon monoxide (CO) uptake by a single-standing iron-doped (Fe-doped) carbon (FC) layer surface. Different starting positions of CO were examined towards Fe of FC layer leading to C-Head, O-Head, and P-Head models of interacting CO@FC complex formations. Optimization processes and properties evaluations all indicated that the FC layer surface could work as a diagnosis sensor in addition to its role of CO uptake for deathful gas removal purposes. All results indicated that the C-Head model could be the most suitable configuration for CO uptake by FC layer surface. All other two models were also suitable for the purpose. The evaluated infrared (IR) spectra demonstrated variations of locations of peaks in the models in agreement with changes of bond distances after CO uptake. Molecular orbitals features also indicated that the FC layer models were suitable for CO uptake, in which such representations of orbitals distribution patterns approved the effects of the formation of interacting CO@FC complexes. Consequently, the dual role of diagnosis sensor and gas removal could be proposed for FC layer surface during CO uptake processes to further investigate the important issues of this deathful gas.