Computational study of CO and NO adsorption on magnesium oxide nanotubes
作者： Javad Beheshtian , Mohammad Kamfiroozi , Zargham Bagheri , Ali Ahmadi
DOI: 10.1016/J.PHYSE.2011.09.016
关键词: Atom 、 Physical chemistry 、 Magnesium 、 Adsorption 、 Electron density of states 、 Electrical resistivity and conductivity 、 Molecule 、 Density functional theory 、 Materials science
摘要: Abstract The adsorption of CO and NO molecules on the MgO nanotubes was investigated using density functional theory calculations. energies were estimated to ranging from −0.35 −0.16 eV −0.28 −0.13 eV, respectively. most stable configurations are those in which C or N atoms adsorbates close Mg atom tube surface. It found that selectively act against gaseous molecules. Their electrical conductivity sensitive molecule while is not one, indicating they may be potential sensors for molecule. These findings characterized by analyzing features electron states.
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