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• W2413736072 startingPage "107" @default.
• W2413736072 abstract "We studied the adsorption of atomic and molecular hydrogen on an Mg12O12 nanotube with a different coverage by means of density functional calculations. We found that (1) an H atom prefers to be adsorbed on the top of an O atom of the tube surface rather than Mg atom; (2) 1, 2 addition of two H ato ms to terminal Mg and O atoms is energetically more favorable than the addition to central atoms; (3) HOMO-LUMO energy gap of the tube dramatically decreases upon hydrogen adsorption only on oxygen atoms, transferring the intrinsic semiconductor tube to an extrinsic n-type semiconductor; (4) saturating the open end atoms with 12H atoms has no significant effect on the electronic properties of the tube; (5) upon adsorption of H on O atoms, the work function of the tube is considerably decreased, facilitating the field electron emission from the tube surface." @default.
• W2413736072 created "2016-06-24" @default.
• W2413736072 creator A5008295934 @default.
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• W2413736072 date "2016-04-16" @default.
• W2413736072 modified "2023-09-26" @default.
• W2413736072 title "DFT studies of Hydrogen adsorption and dissociation on MgO nanotubes" @default.
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• W2413736072 doi "https://doi.org/10.3233/mgc-150189" @default.
• W2413736072 hasPublicationYear "2016" @default.
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