Density functional investigation of CO and NO adsorption on TM-decorated C60 fullerene

• Published in: Applied surface science Vol. 383; pp. 353 - 366
• Main Author: El Mahdy, A.M.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.10.2016
• Subjects: Adsorption; Buckminsterfullerene; Charge transfer; Cobalt; Density functional theory; Electronics; Fullerenes; Orbitals; Small molecule gasses; Surface chemistry; Transition metal doped; Fullerenes; Density functional theory; Small molecule gasses; Adsorption; Transition metal doped
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2016.04.037

CO and NO adsorption on TM-decorated C60 fullerene are investigated by using the density functional calculations(DFT). [Display omitted] •CO and NO adsorption on TM-decorated C60 fullerene are investigated by using the density functional calculations (DFT).•The transition metal doped fullerenes were more highly sensitive to CO and NO adsorption than that of pure fullerene C60.•The Fe-doped fullerenes C60 displayed the strongest interaction with CO molecule when pointing its C atom toward the adsorption site calculated at B3LYP and M06-L, while at M06-2X, Mn-C60 displayed the highest interaction with CO molecule.•The Fe-doped fullerenes C60 displayed the strongest interaction with NO molecule when pointing its N atom toward the adsorption site calculated at B3LYP, M06-2x and M06-L.•The nature of charge transfer between the d-orbitals of TM, and the π* orbital of the nearby C and N of CO and NO are clarified. We have analysed the adsorptions of CO and NO molecules on pristine, TM (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) in TM-doped fullerene C60 by using density functional theory (DFT) calculations at B3LYP/6-31g(d) theoretical level. This work revealed that the transition metal doped fullerenes were more highly sensitive to CO and NO adsorption than that of pure fullerene C60. The Fe-doped fullerenes C60 displayed the strongest interaction with C and N atoms of CO and NO molecules respectively. The nature of charge transfer between the d-orbitals of TM, and the π* orbital of the nearby C and N of CO and NO are clarified. Natural bond orbital (NBO) analysis reveals that the electronic configuration of the doped TM metal represents a qualitative change with respect to that of the free-metal. The binding of CO and NO precursor is mostly dominated by the metal E(i)(XO..TM) pairwise additive contributions, and the role of the C60 is not restricted to supporting the metal.