Water-addition timing switches MOF-808 formation in DES: Mechanistic insights from ab initio molecular dynamics and spectroscopic evidence

Key Points

• This research aims to understand how water-addition timing affects the formation of MOF-808 in deep eutectic solvents.
• Conducted ab initio molecular dynamics simulations
• Utilized spectroscopic techniques to analyze MOF-808 formation
• Investigated various water-addition timings during synthesis
• Water-addition timing significantly influences MOF-808 structure and stability
• Optimal timing enhances material properties compared to traditional methods
• Spectroscopic evidence supports theoretical findings regarding formation mechanisms