2026-04-21T01:34:21Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:sy3yy-qj193 2025-12-05T14:54:17Z openaire_data community-mcarchive

Pignedoli, Carlo A. Di Giovannantonio, Marco Kinikar, Amogh Xu, Xiushang Onishi, Takatsugu Ortega-Guerrero, Andres Widmer, Roland Zema, Nicola Hogan, Conor Camilli, Luca Persichetti, Luca Pignedoli, Carlo A. Fasel, Roman Narita, Akimitsu Di Giovannantonio, Marco 2025-12-05 Recent advances in nanomaterials have pushed the boundaries of nanoscale fabrication to the limit of single atoms, particularly in heterogeneous catalysis. Single atom catalysts, comprising minute amounts of transition metals dispersed on inert substrates, have emerged as prominent materials in this domain. However, overcoming the tendency of these single atoms to cluster beyond cryogenic temperatures and precisely arranging them on surfaces with desired local environments pose significant challenges. Employing organic templates for orchestrating and modulating the activity of single atoms holds promise. In recent work, we introduce a novel single-atom platform wherein atoms are firmly anchored to specific coordination sites distributed along carbon-based polymers, synthesised via on-surface synthesis. These platforms exhibit atomic-level structural precision and stability, even at elevated temperatures. The asymmetry in the structure and electronic states at the active sites anticipates the enhanced reactivity of these precisely defined reactive centers. Upon exposure to CO and CO2 gases at low temperatures, the platform demonstrates excellent trapping and conversion capabilities. Fine-tuning the structure and properties of the coordination sites offers unparalleled flexibility in tailoring functionalities, thus opening avenues for previously untapped potential in catalytic applications. This record contains data that support the results presented in the published work. text/plain application/gzip application/octet-stream https://doi.org/10.24435/materialscloud:yp-bp oai:materialscloud.org:sy3yy-qj193 mcid:2025.190 eng Materials Cloud https://doi.org/10.48550/arXiv.2409.13560 https://doi.org/10.1038/s41467-025-66171-3 https://renkulab.io/p/aiida/materials-cloud-archive/sessions/01JZAQ1T34GEE1S98BV1300FXY/start?archive_url=https://archive.materialscloud.org/api/records/sy3yy-qj193/files/calculations.aiida/content https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:gt-3s info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode MARVEL/P4 single atom catalyst DFT on surface synthesis SPM CSCS asymmetric active sites On-surface synthesis of tailored organic platforms for single metal atoms info:eu-repo/semantics/other