Molecular blueprints for cleaner air: theoretical insights into Cu( i )-decorated heterocycles for greenhouse gas (CO/CO 2 /CH 4 ) capture

Key Points

• This research aims to explore the efficiency of Cu(i)-decorated five-membered heterocycles for capturing greenhouse gases.
• Used DFT-based analysis to evaluate heterocycles
• Examined five-membered structures: imidazole, pyrazole, thiazole, oxazole, isoxazole, isothiazole
• Focused on capturing CO, CO2, and CH4
• Identified effectiveness of various heterocycles in capturing greenhouse gases
• Cu(i)-decorated structures showed promising interaction with CO, CO2, and CH4
• Chemical properties of heterocycles influence capture efficiency