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JEONGWOON HWANG,CHANGWON PARK,최근수,MOON-HYUN CHA,라제브아후자,DONG WOOK KIM,DONG OK KIM,KIL SAGONG,UI GAB JOUNG,HOGYUN JEONG,임지순 성균관대학교(자연과학캠퍼스) 성균나노과학기술원 2012 NANO Vol.7 No.6
We investigate the hydrogen storage capacity of the light transition metal (TM)-decorated metal organic frameworks (MOFs) by performing ab initio density functional theory calculations. We ¯nd that among all the light TM elements, divalent Ti and Fe are suitable for decorating MOFs to enhance the hydrogen uptake, considering the H2 binding energy on the TM atom and the reversibly usable number of H2 molecules attached to the metal site. In general, the magnetization of metal atoms undergoes a high-spin to low-spin state transition when H2molecules are adsorbed, which helps to stabilize the system energetically. By analyzing the projected density of states on each TM atom, it is shown that the d-level shift induced by the ligand ¯eld of the adsorbed H2 molecules contributes substantially to the H2 binding strength. We also study the stability of selected TM-decorated nanostructures against the attack of foreign molecules by examining the energetics of those contaminating molecules around the metal sites.