Enhancement of hydrogen adsorption in metal-organic frameworks by Mg 2+ functionalization: A multiscale computational study

Journal of Physical Chemistry C

Volumn 114, Issue 39, 2010, Pages 16855-16858

  Stergiannakos, Taxiarchis ^a   Tylianakis, Emmanuel ^a   Klontzas, Emmanouel ^a   Froudakis, George E ^a  

^a UNIVERSITY OF CRETE   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ADSORBING MATERIALS; AMBIENT CONDITIONS; ATOMISTIC SIMULATIONS; COMPUTATIONAL STUDIES; FRAMEWORK STRUCTURES; FUNCTIONALIZATIONS; GAS STORAGE; HYDROGEN ADSORPTION; HYDROGEN MOLECULE; INTERACTION ENERGIES; METAL ORGANIC FRAMEWORK; MULTISCALES; ORGANIC LINKERS; SUBSTITUTED GROUPS; THEORETICAL TECHNIQUE;

HYDROGEN; MOLECULES;

GAS ADSORPTION;

EID: 77957587732     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp107323p     Document Type: Article

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