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Density Functional Theory Study of Hydrogen Adsorption in a Ti‐Decorated Mg‐Based Metal–Organic Framework‐74
Author(s) -
Suksaengrat Pitphichaya,
Amornkitbamrung Vittaya,
Srepusharawoot Pornjuk,
Ahuja Rajeev
Publication year - 2016
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201500981
Subject(s) - adsorption , hydrogen storage , hydrogen , density functional theory , binding energy , metal organic framework , metal , inorganic chemistry , oxide , chemistry , ab initio , ab initio quantum chemistry methods , materials science , molecule , computational chemistry , organic chemistry , physics , nuclear physics
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 H 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 298 K and ambient pressure were 1.81, 1.74, and 1.29 H 2 wt %, respectively.