Study on adsorption of O 2 on LaFe 1-x Mg x O 3 (0 1 0) surface by density function theory calculation

Applied Surface Science

Volumn 258, Issue 22, 2012, Pages 8678-8682

  Liu, Xing ^a   Cheng, Bin ^a   Hu, Jifan ^b   Qin, Hongwei ^b  

^a QINGDAO TECHNOLOGICAL UNIVERSITY   (China)

^b SHANDONG UNIVERSITY   (China)

Author keywords

Density functional theory (DFT); Doping; Oxygen adsorption; Perovskites

Indexed keywords

CHEMICAL BONDS; DOPING (ADDITIVES); ELECTRONIC PROPERTIES; ENERGY GAP; GAS ADSORPTION; IONS; IRON COMPOUNDS; LANTHANUM COMPOUNDS; MAGNESIUM; PEROVSKITE; PROBABILITY DENSITY FUNCTION;

BONDING MECHANISM; CALCULATION RESULTS; D ORBITALS; DENSITY FUNCTION THEORY CALCULATIONS; DENSITY FUNCTIONAL THEORY METHODS; MG CONTENT; MG-DOPING; OXYGEN ADSORPTION;

DENSITY FUNCTIONAL THEORY;

EID: 84863503299     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2012.05.073     Document Type: Article

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