A density functional theory (DFT) study of CO2 adsorption on Mg-rich minerals by enhanced charge distribution

Computational Materials Science

Volumn 95, Issue , 2014, Pages 181-186

  Kwon, Soonchul ^a   Choi, Ji Il ^b   Lee, Seung Geol ^c   Jang, Seung Soon ^a  

^a Georgia Institute of Technology   (United States)

^b Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

^c Pusan National University   (South Korea)

Author keywords

Adsorption; Carbon dioxide; Charge transfer; Density functional theory; DFT; Olivine

Indexed keywords

ADSORPTION; CHARGE DISTRIBUTION; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; GAS ADSORPTION; MAGNESIA; OLIVINE; CARBON DIOXIDE;

ADSORPTION MECHANISM; CHARGE REDISTRIBUTION; DFT; MGO; MGO SURFACES; SURFACE COVERAGES;

CARBON DIOXIDE; ADSORPTION;

EID: 84906084125     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2014.07.042     Document Type: Article

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