Simulation of the mechanism of gas sorption in a metal-organic framework with open metal sites: Molecular hydrogen in PCN-61

Journal of Physical Chemistry C

Volumn 116, Issue 29, 2012, Pages 15538-15549

  Forrest, Katherine A ^a   Pham, Tony ^a   McLaughlin, Keith ^a   Belof, Jonathan L ^b   Stern, Abraham C ^c   Zaworotko, Michael J ^a   Space, Brian ^a  

^a UNIVERSITY OF SOUTH FLORIDA   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSE FLUID; EMPIRICAL MEASUREMENT; EMPIRICAL POTENTIALS; GAS SORPTION; GRAND CANONICAL MONTE CARLO SIMULATION; HYDROGEN SORPTION; HYDROGEN UPTAKE; ISOSTERIC HEATS; MANY-BODY; METAL ORGANIC FRAMEWORK; METAL SITES; MOLECULAR HYDROGEN; POLAR INTERACTIONS; POLARIZABILITIES; POLARIZATION EFFECT; POLARIZATION INTERACTIONS; POTENTIAL FUNCTION; POTENTIAL SURFACES; QUANTITATIVE AGREEMENT; SORBED HYDROGEN; SYNERGISTIC INTERACTION;

ADSORPTION; JAVA PROGRAMMING LANGUAGE; METALS; POLARIZATION;

HYDROGEN;

EID: 84864256533     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp306084t     Document Type: Article

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