Selective CO2 Hydrogenation to Formic Acid on Cu55 and Cu13@Ni42 Nanoclusters: A DFT and Artificial Bee Colony Optimization Study

Key Points

• The study aims to improve the selective hydrogenation of CO2 to formic acid using optimized nanocatalysts.
• Utilized DFT calculations to analyze CO2 hydrogenation pathways.
• Employ artificial bee colony optimization to enhance nanocluster activity.
• Analyzed Cu55 and Cu13@Ni42 nanocluster performance for hydrogenation.
• Identified effective nanocatalysts for selective CO2 conversion to formic acid.
• Showed artificial bee colony optimization significantly improved catalytic activity.