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From: AI agents as co-designers of catalysts: a paradigm shift for designing Cu-based single-atom alloy catalysts in CO₂ electroreduction

Figure 1. Intelligent design workflow for discovering Cu-based SAA electrocatalysts for CO₂RR toward multi-carbon products. (A) Experimental data-driven theoretical simulations; (B) Catalysis AI Agent-aided descriptor construction; (C) Application of universal design principles. Reprinted with permission from [3]. Follow CC BY 4.0 protocol. SSA: Single-atom alloy; SSAs: single-atom alloys; AI: artificial intelligence; CO₂RR: CO₂ reduction reaction; DFT: density functional theory; R²: coefficient of determination; RMSE: root mean square error.