Investigation of interfacial and bulk dissociation of HBr, HCl, and HNO3 using density functional theory-based molecular dynamics simulations

Journal of Physical Chemistry C

Volumn 118, Issue 50, 2014, Pages 29412-29420

  Baer, Marcel D ^a   Tobias, Douglas J ^b   Mundy, Christopher J ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AIR; BROMINE COMPOUNDS; CHLORINE COMPOUNDS; DISSOCIATION; FREE ENERGY; MOLECULAR DYNAMICS; PHASE INTERFACES;

AIR WATER INTERFACES; EFFECTS OF ACID; ENERGY PROFILE; ION PAIRS; MOLECULAR DYNAMICS SIMULATIONS; STRONG ACIDS; STRONGEST ACID;

DENSITY FUNCTIONAL THEORY;

EID: 84918770090     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp5062896     Document Type: Article

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