Modeling CO2 adsorption in zeolites using DFT-derived charges: Comparing system-specific and generic models

Journal of Physical Chemistry C

Volumn 117, Issue 46, 2013, Pages 24446-24454

  Fischer, Michael ^a   Bell, Robert G ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION PROPERTIES; ELECTRONIC STRUCTURE CALCULATIONS; FIRST-PRINCIPLES APPROACHES; GRAND-CANONICAL MONTE CARLO; GUEST MOLECULES; INTERACTION ENERGIES; METAL ORGANIC FRAMEWORK; QUALITATIVE FEATURES;

ADSORPTION; CALCULATIONS; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ELECTROSTATICS; MICROPOROUS MATERIALS; MONTE CARLO METHODS; ZEOLITES;

CARBON DIOXIDE;

EID: 84888612765     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4086969     Document Type: Article

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