Can the gibbs free energy of adsorption be predicted efficiently and accurately: An M05-2X DFT study

Journal of Physical Chemistry A

Volumn 115, Issue 11, 2011, Pages 2423-2430

  Michalkova, A ^a   Gorb, L ^b   Hill, F ^c   Leszczynski, J ^a,c  

^a JACKSON STATE UNIVERSITY   (United States)

^b Badger Technical Services LLC   (United States)

^c US ARMY ENGINEER RESEARCH AND DEVELOPMENT CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

A-CARBON; A-DENSITY; CARBON SURFACE; CORONENE; DFT STUDY; DISPERSION FORCE; ELECTROSTATIC INTERACTIONS; EXPERIMENTAL DATA; FREE ENERGY OF ADSORPTION; GASPHASE; IN-VACUUM; INTERACTING MOLECULES; INTERMOLECULAR INTERACTIONS; NITRO-COMPOUNDS; PHYSISORBED; POLARIZED CONTINUUM MODELS; QUANTITATIVE AGREEMENT; THERMODYNAMIC PARAMETER; WATER SOLUTIONS;

ADSORPTION; BENZENE; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; DESORPTION; FORECASTING; FREE ENERGY; GIBBS FREE ENERGY; ORGANIC COMPOUNDS; POLYCYCLIC AROMATIC HYDROCARBONS;

AROMATIC HYDROCARBONS;

EID: 79952746820     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp112240d     Document Type: Article

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