Ab initio investigation of dissolution mechanisms in aluminosilicate minerals

Journal of Physical Chemistry A

Volumn 113, Issue 7, 2009, Pages 1343-1352

  Morrow, Christin P ^a   Nangia, Shikha ^a   Garrison, Barbara J ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO INVESTIGATIONS; AB-INITIO CALCULATIONS; ALUMINOSILICATE MINERALS; BARRIER HEIGHTS; BASIS SETS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONALS; DISSOLUTION MECHANISMS; ENVIRONMENTAL FACTORS; EXPERIMENTAL STUDIES; FUNCTIONALS; MINERAL SURFACES; PROTONATED; PROTONATION STATE; REACTION PATHS; REACTION SITES; STATIONARY POINTS; SURFACE TERMINATIONS; TERMINAL SITES;

ALUMINOSILICATES; ALUMINUM; COORDINATION REACTIONS; DENSITY FUNCTIONAL THEORY; MINERALS; MOLECULAR ORBITALS; PROTONATION; SILICA; SILICON;

DISSOLUTION;

EID: 63849239570     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8079099     Document Type: Article

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