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

Journal of Physical Chemistry C

Volumn 111, Issue 22, 2007, Pages 7971-7979

  Scanion, David O ^a   Welsh, Aron ^a,b   Morgan, Benjamin J ^a   Nolan, Michael ^a   Fearon, Joanne ^a   Watson, Graeme W ^a  

^a TRINITY COLLEGE DUBLIN   (Ireland)

^b NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY COST; IMPLICATIONS; SURFACE INTERSTITIAL; SURFACE TERMINATIONS; CATALYTIC CONVERSION; DEFECT CONFIGURATIONS; DENSITY FUNCTIONAL THEORY STUDIES; HIGHER HYDROCARBONS; LOW-INDEX SURFACES; SURFACE DEPENDENCE; SURFACE SENSITIVITY; SURFACE TERMINATION;

CATALYST ACTIVITY; COULOMB INTERACTIONS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); HYDROCARBONS; LITHIUM; OXYGEN; MAGNESIA; OXYGEN VACANCIES; SURFACE DEFECTS;

MAGNESIA; DENSITY FUNCTIONAL THEORY;

EID: 34250778419     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp070200y     Document Type: Article

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