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Surface sensitivity in lithium-doping of MgO : A density functional theory study with correction for on-site Coulomb interactions


Reference:

Scanlon, D. O., Walsh, A., Morgan, B. J., Nolan, M., Fearon, J. and Watson, G. W., 2007. Surface sensitivity in lithium-doping of MgO : A density functional theory study with correction for on-site Coulomb interactions. Journal of Physical Chemistry C, 111 (22), pp. 7971-7979.

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Official URL:

http://dx.doi.org/10.1021/jp070200y

Abstract

Catalytic conversion of methane to higher hydrocarbons takes place on lithium-doped MgO. To date, investigations of the Li-doping process have been confined to the bulk and the ( 100) surface. In this paper, we describe an investigation of the surface dependence of Li-doping of MgO through an in-depth study of the ( 100), ( 110), and ( 111) low index surfaces using density functional theory with correction for on-site Coulomb interactions (DFT+U). Three competing defect configurations were investigated on each of the surfaces; substitution of Li for Mg with the formation of a compensating oxygen hole state, substitution of Li for Mg with the addition of a Li surface interstitial and the clustering of two Li ions with the formation of a neutral [Li'(Mg) VO Li'(Mg)] oxygen vacancy. Our results demonstrate that the energetics associated with the Li-doping of MgO are strongly surface dependent. On the ( 100) surface, there is an energy cost associated with Li-doping, whereas on the ( 110) and ( 111) surfaces Li-doping is energetically favored. The implications of the results for the catalytic activity of the different surface terminations of MgO are discussed.

Details

Item Type Articles
CreatorsScanlon, D. O., Walsh, A., Morgan, B. J., Nolan, M., Fearon, J. and Watson, G. W.
DOI10.1021/jp070200y
Uncontrolled Keywordsband theory, methane, single-crystals, oxidation, defects, simulation, electronic-structure, doped magnesium-oxide, low-index surfaces, earth metal-oxides
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code24022

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