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Theoretical investigation of CO adsorption on TM-doped (MgO)12 (TM = Ni, Pd, Pt) nanotubes |
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| Authors: | Mingxia YangYonghong Zhang Shiping Huang Hui LiuPeng Wang Huiping Tian |
| Institution: | a Division of Molecule and Materials Simulation, State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China b Dept. of Applied Physics, Tianjin Polytechnic University, Tianjin 300160, China c State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China d Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China |
| Abstract: | CO adsorption on TM-doped magnesia nanotubes (TM = Ni, Pd and Pt) have been studied by using density functional theory. Our calculation results show that CO favors adsorption on TM-doped magnesia nanotubes in the form of C atom bonding with TM atom. Fukui indices analysis clearly exhibits that doping of impurity TM atom allows for a noticeably enhancement of nucleophilic reactivity ability of magnesia nanotube. The adsorption energies demonstrate that CO molecule is more strongly bound on the 3-fold TM atoms than the 4-fold TM atoms. This finding is well confirmed by TM-C bond length, charge transfer and C-O vibrational frequency. The high adsorption energy of 2.55 eV is found when CO adsorbs on 3-fold Pt in Pt-doped magnesia nanotubes, implying the kind of the doping TM atom has a significant influence on the chemical reactivity. |
| Keywords: | CO adsorption TM-doped (MgO)12 nanotubes Density functional theory Chemisorption Electronic properties Vibrational frequencies |
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