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Platinum single-atom adsorption on graphene: A density functional theory study
Wella S.A.a,b, Hamamoto Y.a,c, 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 Element Strategy Initiative for Catalyst and Batteries, 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]© 2019 The Royal Society of Chemistry.Single-atom catalysis, which utilizes single atoms as active sites, is one of the most promising ways to enhance the catalytic activity and to reduce the amount of precious metals used. Platinum atoms deposited on graphene are reported to show enhanced catalytic activity for some chemical reactions, e.g. methanol oxidation in direct methanol fuel cells. However, the precise atomic structure, the key to understand the origin of the improved catalytic activity, is yet to be clarified. Here, we present a computational study to investigate the structure of platinum adsorbed on graphene with special emphasis on the edges of graphene nanoribbons. By means of density functional theory based thermodynamics, we find that single platinum atoms preferentially adsorb on the substitutional carbon sites at the hydrogen terminated graphene edge. The structures are further corroborated by the core level shift calculations. Large positive core level shifts indicate the strong interaction between single Pt atoms and graphene. The atomistic insight obtained in this study will be a basis for further investigation of the activity of single-atom catalysts based on platinum and graphene related materials.[/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]Computational studies,Core level shifts,Density functional theory studies,Enhanced catalytic activity,Graphene nanoribbons,Methanol Oxidation,Platinum atoms,Strong interaction[/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]We thank Professor Kazutoshi Gohara for providing ref. 42 prior to publication. This work was partially supported by the Advanced Catalytic Transformation Program for Carbon Utilization (ACT-C) of the Japan Science and Technology Agency, by Grants-in-Aid for Scientic Research on Innovative Areas 3D Active-Site Science (JP26105010, JP26105011, and JP15K21719) 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. S. A. W. acknowledges nancial support by the Marubun Research Promotion Foundation and WCU-ITB Sandwich Program. Numerical calculations were performed by using the computer facilities at the Institute for Solid State Physics, University of Tokyo, at the HPCI systems provided by Nagoya University, at the University of Tokyo, and at Tohoku University through the HPCI System Research Project (Project ID: hp130112, hp140166, and hp150201).[/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/10.1039/c8na00236c[/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]