20-22 May 2015
Asia/Bangkok timezone
The Centennial Celebration of General Relativity Theory and 80 Years of Thai Physics Graduate

Hydrogen adsorption of Ti decorations in Mg-Metal Organic Framework-74: A First-Principles Study

20 May 2015, 14:45
15m
Hemingways' Lounge ()

Hemingways' Lounge

Oral presentation Condensed Matter Physics Condensed Matter Physics

Speaker

Ms Pitphichaya SUKSAENGRAT (Department of Physics, Faculty of science, Khon Kaen University, Khon Kaen, THAILAND 40002)

Description

Metal-Organic Frameworks show to be one of the most promising materials for hydrogen storage materials owing to containing lots of hydrogen trapping sites, tunable pore size and cheap to produce. However, the hydrogen adsorption energy of these materials is very low. In the present work, we functionalized Ti on the surface of Mg-Metal Organic Framework-74 (Mg-MOF-74) in order to enhance the hydrogen binding energy. For Ti adsorption sites on the Mg-MOF74, seven adsorption sites were considered, and we found that Ti binding energy ranges from 0.5-2.9 eV. Moreover, we put 1-3 H2 on the most stable Ti decorated site of Mg-MOF-74. Our results revealed that the hydrogen adsorption energies range from 0.51 to 2.43 eV/H2. Lastly, the hydrogen uptake of Ti-functionalized Mg-MOF-74 was evaluated by means of Ab initio Molecular Dynamics simulations. We found that the hydrogen capacities of this structure are 1.81, 1.79, and 1.29 wt% at 77, 150, and 298 K, respectively.

Primary author

Ms Pitphichaya SUKSAENGRAT (Department of Physics, Faculty of science, Khon Kaen University, Khon Kaen, THAILAND 40002)

Co-author

Dr Pornjuk SREPUSHARAWOOT (Department of Physics, Faculty of science, Khon Kaen University, Khon Kaen, THAILAND 40002; Integrated Nanotechnology Research Center, Khon Kaen Unibersity, Khon Kaen, THAILAND 40002)

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