NDLI: Ab initio study of NH$_{3}$ and H$_{2}$O adsorption on pristine and Na-doped MgO nanotubes

Content Provider	SpringerLink
Author	Beheshtian, Javad Ahmadi Peyghan, Ali Bagheri, Zargham
Copyright Year	2012
Abstract	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 NH$_{3}$ and H$_{2}$O molecules. We found that the NH$_{3}$ and H$_{2}$O 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 H$_{2}$O and NH$_{3}$, 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 NH$_{3}$ and H$_{2}$O molecules, compared with the pristine one.
Starting Page	165
Ending Page	170
Page Count	6
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	24
Issue Number	1
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2012-05-26
Publisher Place	Boston
Access Restriction	Subscribed
Subject Keyword	DFT Computational study DOS X3LYP Water Ammonia Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics Physical and Theoretical Chemistry

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