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Hydrogen Adsorption on Fe-based Metal Organic Frameworks: DFT Study
Agusta M.K.a, Saputro A.G.a, Tanuwijaya V.V.a, Hidayat N.N.a, Dipojono H.K.a
a Engineering Physics Research Group, Institut Teknologi, Bandung, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2017 Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license.We study the interaction of H2 molecule with Fe-based MOF cluster which has square paddle-wheel cage structure using the density functional theory-based (DFT-based) calculations. We find that H2 molecule can be adsorbed on the Fe site of MOF-Fe cluster with a side-on configuration and MOF-H2 distance of about 2.071 Å. This adsorption is facilitated by the interaction of 1σ orbital of the molecule and dz2 -like orbital of MOF-Fe cluster. We also find that the subsitution of MOF’s metal center from Cu to Fe could significantly strengthen the hydrogen interaction with the MOF. This is because one of important antibonding state between 1σ orbital of H2 with dz2 -like orbital of MOF is only partially occupied in MOF-Fe system, while it is fully occupied on MOF-Cu.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Anti-bonding state,Cage structures,H2 molecule,Hydrogen adsorption,Hydrogen interaction,Metal centers,Metal organic framework,Paddle wheels[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]adsorption,density functional theory,hydrogen,Iron,MOF[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1016/j.proeng.2017.03.030[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]