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Atomic and molecular adsorption on single platinum atom at the graphene edge: A density functional theory study
Wella S.A.a,b, Hamamoto Y.a,c, Iskandar F.b, Suprijadib, Morikawa Y.a,c, Hamada I.a,c
a Department of Precision Science and Technology, Graduate School of Engineering, Osaka University, Suita, Osaka, 565-0871, Japan
b Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, 40132, Indonesia
c Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto, 615-8520, 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]© 2020 Author(s).We present a density functional theory study of atomic and molecular adsorption on a single Pt atom deposited at the edges of graphene. We investigate geometric and electronic structures of atoms (H, C, N, and O) and molecules (O2, CO, OH, NO, H2O, and OOH) on a variety of Pt deposited graphene edges and compare the adsorption states with those on a Pt(111) surface and on a Pt single atom. Furthermore, using the calculated adsorption energy and simple kinetic models, the catalytic activities of a Pt single-atom catalyst for the oxygen reduction reaction and CO oxidation are discussed.[/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]Adsorption energies,Adsorption state,Density functional theory studies,Graphene edges,Kinetic models,Molecular adsorption,Platinum atoms,Single atoms[/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]This work was partially supported by Grants-in-Aid for Scientific Research on Innovative Areas “3D Active-Site Science” (Grant Nos. JP26105010 and JP26105011) and “Hydrogenomics” (Grant No. JP18H05519) from the Japan Society for the Promotion of Science and by the Elements Strategy Initiative for Catalysts and Batteries supported by the Ministry of Education, Culture, Sports, Science, and Technology, Japan (Grant No. JPMXP0112101003). S.A.W. acknowledges financial support from the Marubun Research Promotion Foundation and the WCU-ITB Sandwich Program. F. I. acknowledges financial support by the Indonesian Ministry of Research, Technology, and Higher Education under World Class University (WCU) Program managed by Institut Teknologi Bandung. The numerical calculations were performed by using the computer facilities at The Institute for Solid State Physics, University of Tokyo.[/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/10.1063/5.0002902[/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]