Ab initio modeling of glass corrosion: Hydroxylation and chemisorption of oxalic acid at diopside and åkermanite surfaces

Acta Materialia

Volumn 57, Issue 18, 2009, Pages 5303-5313

  Yu, Chol Jun ^a,b   Kundin, Julia ^a   Cottenier, Stefaan ^a   Emmerich, Heike ^a  

^a Institute of Minerals Engineering   (Germany)

^b KIM IL SUNG UNIVERSITY   (North Korea)

Author keywords

Corrosion; Density functional theory; Glass corrosion; Non metallic glasses (silicates); Surface structure

Indexed keywords

AB INITIO; AB INITIO MODELING; AQUEOUS ENVIRONMENT; ATOMIC LEVELS; CHEMISORPTION ENERGY; CORROSION PROCESS; DRIVING FORCES; GLASS CORROSION; GLASS SURFACES; HYDROPHOBIC LAYERS; HYDROXYLATED SURFACES; KERMANITE; METAL CATION; MODEL SYSTEM; MULTICOMPONENT GLASS; NON-METALLIC GLASSES (SILICATES); OXALIC ACID; PHYSISORPTION ENERGY; SURFACE COMPLEX; SYSTEMATIC STUDY;

CALCIUM; CHEMISORPTION; COORDINATION REACTIONS; CORROSION PREVENTION; GLASS; HYDROXYLATION; LEACHING; METALLIC GLASS; MINERALS; PHYSISORPTION; POSITIVE IONS; SILICATE MINERALS; SURFACE RELAXATION; SURFACE STRUCTURE;

DENSITY FUNCTIONAL THEORY;

EID: 70349313099     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2009.07.023     Document Type: Article

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