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Oxygen reduction reaction on cobalt-(6)pyrrole cluster: Density functional theory study
Saputro A.G.a, Rusydi F.a,b, Kasai H.a, Dipojono H.K.c
a Department of Applied Physics, Graduate School of Engineering, Osaka University, Japan
b Theoretical Physics Research Group, Department of Physics, University of Airlangga, Indonesia
c Laboratory of Comp. Materials Design, Research Group of Engineering Physics, 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]We investigate the potential energy surface profile for various water formation reaction schemes on an unsupported cobalt-(6)pyrrole [Co-(6)Ppy] cluster in the vacuum state by density functional theory (DFT) calculations. We find that in the Co-(6)Ppy cluster, the formation of H 2O 2 is energetically not favorable. Instead of forming H 2O 2ad, the HO 2ad + H reaction forms 2OH ad or O ad + H 2O immediately. The adsorption of H 2O 2 on the Co-(6)Ppy cluster is possible only if the H 2O 2 molecule comes from or forms outside of the cluster. The formation of two OH molecules instead of H 2O 2 on the Co-(6)Ppy cluster suggests that the oxygen reduction reaction (ORR) mechanism on the unsupported Co-(6)Ppy cluster in the vacuum state prefers the direct four-electron reduction to water. © 2012 The Physical Society of Japan.[/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][/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]Cobalt-(6)pyrrole cluster,Density functional theory,H 2O 2 formation,Hydrogen peroxide (H 2O 2) adsorption,Oxygen reduction reaction (ORR)[/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/JPSJ.81.034703[/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]