Ab initio study of NH3 and H2O adsorption on pristine and Na-doped MgO nanotubes

作者：Beheshtian Javad; Peyghan Ali Ahmadi^*; Bagheri Zargham

来源：Structural Chemistry, 2013, 24(1): 165-170.

DOI：10.1007/s11224-012-0047-6

• DFT
• Computational study
• DOS
• X3LYP
• Water
• Ammonia

We have investigated, on the basis of density functional theory calculations, the structural and electronic properties of chemical modification of pristine and Na-doped MgONTs with NH3 and H2O molecules. We found that the NH3 and H2O molecules can be barrierlessly adsorbed on the Mg atom of the tube sidewall along with a charge transfer from the adsorbate to MgONT. The adsorption is chemical in nature with adsorption energies about -22.3 and -21.5 kcal/mol for H2O and NH3, respectively. The calculated density of state (DOS) shows that the chemical modification of MgONTs with these molecules can be generally classified as certain type of "harmless modification." In other words, the electronic properties of the MgONT are little changed by the adsorption processes. The substitution of an Mg atom in the tube surface with an Na atom results in a semi-insulator to p-type semiconductor transition based on DOS analysis. It was also found that the doping process reduces the adsorption energies and the electronic properties of Na-doped MgONT is slightly more sensitive toward NH3 and H2O molecules, compared with the pristine one.

• 出版日期2013-2