title: Density Functional Theory Study of Hydrogen Adsorption in a Ti-Decorated Mg-Based Metal-Organic Framework-74.
abstract: 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 0.48 eV H2 (-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 298 K and ambient pressure were 1.81, 1.74, and 1.29 H2  wt %, respectively.
authors.affiliation: Department of Physics, Faculty of Science, Khon Kaen University, 40002, Khon Kaen, Thailand.
authors.forename: Pitphichaya
authors.initials: P
authors.lastname: Suksaengrat
authors.affiliation: Department of Physics, Faculty of Science, Khon Kaen University, 40002, Khon Kaen, Thailand.|Integrated Nanotechnology Research Center, Khon Kaen University, 40002, Khon Kaen, Thailand.|Nanotec-KKU Center of Excellence on Advanced Nanomaterials for Energy Production and Storage, 40002, Khon Kaen, Thailand.
authors.forename: Vittaya
authors.initials: V
authors.lastname: Amornkitbamrung
authors.affiliation: Department of Physics, Faculty of Science, Khon Kaen University, 40002, Khon Kaen, Thailand. spornj@kku.ac.th.|Integrated Nanotechnology Research Center, Khon Kaen University, 40002, Khon Kaen, Thailand. spornj@kku.ac.th.|Nanotec-KKU Center of Excellence on Advanced Nanomaterials for Energy Production and Storage, 40002, Khon Kaen, Thailand. spornj@kku.ac.th.
authors.forename: Pornjuk
authors.initials: P
authors.lastname: Srepusharawoot
authors.affiliation: Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20, Uppsala, Sweden.|Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), SE-100 44, Stockholm, Sweden.
authors.forename: Rajeev
authors.initials: R
authors.lastname: Ahuja
keywords: first-principles calculations; hydrogen adsorption; hydrogen storage; metal-organic frameworks; titanium decoration