{"id":29065,"date":"2025-10-03T10:15:48","date_gmt":"2025-10-03T13:15:48","guid":{"rendered":"https:\/\/www.sbfisica.org.br\/v1\/sbf\/?p=29065"},"modified":"2025-10-03T10:20:59","modified_gmt":"2025-10-03T13:20:59","slug":"co2-reduction-reactivity-on-the-sic-monolayer-with-doped-topological-defects","status":"publish","type":"post","link":"https:\/\/www.sbfisica.org.br\/v1\/sbf\/co2-reduction-reactivity-on-the-sic-monolayer-with-doped-topological-defects\/","title":{"rendered":"CO2\u00a0Reduction Reactivity on the SiC Monolayer with Doped Topological Defects"},"content":{"rendered":"\n

This study explores the catalytic properties of boron- and nitrogen-doped 585 extended line defects (585-ELD) in SiC monolayers for the CO2<\/sub>\u00a0reduction reaction (CO2<\/sub>RR). Using Density Functional Theory and\u00a0ab initio<\/em>\u00a0Molecular Dynamics (AIMD) simulations, we analyze the stability, electronic structure, and adsorption characteristics of each doped defect. The results indicate that all doped systems, except for N\u2013N, exhibit significant kinetic and thermodynamic stability, with midgap states that enhance electron availability and catalytic activity. Among the doped structures, the C\u2013B ELD system uniquely balances CO2<\/sub>\u00a0protonation and H2<\/sub>\u00a0desorption, selectively favoring CO2<\/sub>\u00a0reduction over hydrogen evolution. Calculated reaction free energies show that CH4<\/sub>\u00a0formation is possible if the transition from H2<\/sub>COH to CH2<\/sub>\u00a0occurs, with a limiting potential (U<\/em>L<\/em><\/sub>) of 0.73 V, while strong interactions between H2<\/sub>COH and the surface make CH3<\/sub>OH formation energetically challenging. These findings position the C\u2013B ELD SiC system as a promising candidate for efficient and selective CO2<\/sub>\u00a0conversion, enabling the formation of valuable hydrocarbons and oxygenates through effective charge transfer and controlled reaction pathways.<\/p>\n\n\n\n

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