Journal
CHEMPHYSCHEM
Volume 17, Issue 6, Pages 879-884Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201500981
Keywords
hydrogen adsorption; first-principles calculations; hydrogen storage; metal-organic frameworks; titanium decoration
Funding
- National Research Council of Thailand (NRCT)
- Thailand Research Fund [TRG5780050]
- Nanotechnology Center (NANOTEC), NSTDA, Ministry of Science and Technology, Thailand through program of Center of Excellence Network
- VR-Swedish Research Link
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The Ti-binding energy and hydrogen adsorption energy of a Ti-decorated Mg-based metal-organic framework-74 (Mg-MOF-74) were evaluated by using first-principles calculations. Our results revealed that only three Ti adsorption sites were found to be stable. The adsorption site near the metal oxide unit is the most stable. To investigate the hydrogen-adsorption properties of Ti-functionalized Mg-MOF-74, the hydrogen-binding energy was determined. For the most stable Ti adsorption site, we found that the hydrogen adsorption energy ranged from 0.26 to 0.48eVH(2)(-1). This is within the desirable range for practical hydrogen-storage applications. Moreover, the hydrogen capacity was determined by using ab initio molecular dynamics simulations. Our results revealed that the hydrogen uptake by Ti-decorated Mg-MOF-74 at temperatures of 77, 150, and 298K and ambient pressure were 1.81, 1.74, and 1.29H(2)wt%, respectively.
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