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Density functional theory study on the interaction of O2 molecule with cobalt-(6)pyrrole clusters
Dipojono H.K.a, Saputro A.G.b, Aspera S.M.b, Kasai H.b
a Laboratory of Computational Materials Design, Research Group of Engineering Physics, Institut Teknologi Bandung, Indonesia
b Department of Applied Physics, Graduate School of Engineering, Osaka University, Japan
[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]We have investigated the interaction between cobalt-(6)pyrrole [Co-(6)Ppy] clusters and O2 molecule, including the adsorption and dissociation of O2 molecule using the density functional theory (DFT) calculations. We found that O2 molecule is adsorbed on Co-(6)Ppy clusters with side-on configuration and the O-O bond length elongated around 10%. The elongation of the O-O bond when O2 is adsorbed on the clusters will weaken the O-O bond and increase the reactivity of the molecule. The calculated dissociation energies of O2 molecule on Co-(6)Ppy clusters span from 0.89 to 1.23eV. The order of the dissociation energy is affected by the amount of the charge transferred from Co-(6)Ppy clusters to the O2 molecule in the transition state. © 2011 The Japan Society of Applied Physics.[/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]Density functional theory calculations,Dissociation energies,Transition state[/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][/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/10.1143/JJAP.50.055702[/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]