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)
