Insights into Pd-Nb@In2Se3 Electrocatalyst for High-Performance and Selective CO2 Reduction Reaction from DFT

Inorganics, Год журнала: 2025, Номер 13(5), С. 146 - 146

Опубликована: Май 5, 2025

The electrochemical CO2 reduction reaction (eCO2RR), driven by renewable energy, represents a promising strategy for mitigating atmospheric levels while generating valuable fuels and chemicals. Its practical implementation hinges on the development of highly efficient electrocatalysts. In this study, novel dual-metal atomic catalyst (DAC), composed niobium palladium single atoms anchored ferroelectric α-In2Se3 monolayer (Nb-Pd@In2Se3), is proposed based density functional theory (DFT) calculations. investigation encompassed analyses structural electronic characteristics, adsorption configurations, transition-state energetics, Gibbs free energy changes during eCO2RR process, elucidating synergistic catalytic mechanism. Nb-Pd@In2Se3 DAC system demonstrates enhanced activation compared to single-atom counterparts, which attributed complementary roles Nb Pd sites. Specifically, primarily drive carbon reduction, neighboring facilitate oxygen species removal through proton-coupled electron transfer. This dual-site interaction lowers overall barrier, promoting conversion. Notably, polarization switching In2Se3 substrate dynamically modulates barriers pathways, thereby influencing product selectivity. Our work provides theoretical guidance designing ferroelectric-supported DACs eCO2RR.

Язык: Английский

Enhanced selectivity for C2 products in electrocatalytic CO2 reduction reaction over Mg(OH)2-modified Cu2O(1 1 1) catalyst

Journal of Catalysis, Год журнала: 2025, Номер unknown, С. 116219 - 116219

Опубликована: Май 1, 2025

Язык: Английский