A DFT study on the selective adsorption of CO from water-gas shift reaction tail gas by 3d transition metal porphyrins

Key Points

• This research aims to explore how 3D transition metal porphyrins selectively adsorb carbon monoxide from tail gas in the water-gas shift reaction.
• Employed density functional theory (DFT) to model selective adsorption of CO.
• Analyzed desorption conditions under varying scenarios.
• Examined mechanisms influencing adsorption efficacy and stability.
• Identified specific binding sites on porphyrins for CO uptake.
• Determined optimal desorption conditions to enhance CO separation.
• Demonstrated significant efficiency improvements in CO recovery.