Computational Molecular Simulation of the Oxidative Adsorption of Ferrous Iron at the Hematite (001)-Water Interface

Journal of Physical Chemistry C

Volumn 119, Issue 17, 2015, Pages 9242-9252

  Kerisit, Sebastien ^a   Zarzycki, Piotr ^b   Rosso, Kevin M ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b INSTITUTE OF PHYSICAL CHEMISTRY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CALCULATIONS; ELECTRON TRANSITIONS; FREE ENERGY; HEMATITE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PHASE INTERFACES; SPHERES;

ACTIVATION ENTHALPIES; ELECTRON TRANSFER RATES; INNER SPHERE COMPLEXES; MOLECULAR SIMULATIONS; MOLECULAR-DYNAMICS POTENTIAL; OUTER-SPHERE COMPLEXES; OXIDATIVE ADSORPTION; POTENTIAL PARAMETERS;

IRON COMPOUNDS;

EID: 84928901655     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp512422h     Document Type: Article

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