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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

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An enhanced hydrogen adsorption enthalpy for fluoride intercalated graphite compounds.

Hansong Cheng¹, Xianwei Sha, Liang Chen

¹Air Products and Chemicals, Inc., 7201 Hamilton Boulevard, Allentown, Pennsylvania 18195, USA. Chengh@airproducts.com

Journal of the American Chemical Society

|November 26, 2009

Summary

Researchers explored hydrogen (H2) storage in fluorinated graphite, finding stronger adsorption at room temperature due to C-F bonds. While capacity is limited, doping could enhance future H2 storage materials.

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Area of Science:

Materials Science
Physical Chemistry
Chemical Engineering

Background:

Hydrogen (H2) storage is crucial for clean energy technologies.
Porous carbon materials are widely investigated for H2 adsorption.
Novel materials with enhanced H2 interaction at near-ambient temperatures are needed.

Purpose of the Study:

To investigate hydrogen physisorption in partially fluorinated graphite.
To understand the interaction mechanism between H2 and fluorinated graphite.
To evaluate the potential of this material for hydrogen storage applications.

Main Methods:

Ab initio molecular dynamics simulations for theoretical prediction.
Experimental synthesis and characterization of fluorinated graphite.
Isosteric heat of adsorption measurements at near ambient temperatures.

Main Results:

Partially fluorinated graphite exhibits significantly higher isosteric heat of adsorption for H2 compared to conventional porous carbons.
The enhanced interaction is attributed to the semi-ionic nature of carbon-fluorine (C-F) bonds.
A high H2 storage capacity (>4 wt %) at room temperature is predicted to be unfeasible due to the current heat of adsorption.

Conclusions:

Partially fluorinated graphite represents a novel class of acceptor-type graphite intercalated compounds.
The C-F bond interaction offers a pathway for stronger H2 adsorption.
Doping strategies could potentially enhance H2 storage properties by promoting charge transfer.