Single-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO[formula omitted] dissociation.

CO 2 , a byproduct from various industrial reactions, must not be released into the atmosphere and should be managed through capture, conversion, and utilization. The first step in converting CO 2 into valuable products is to break the C–O bond. This work focuses on designing Single Atom Catalysts (SACs) by doping Cu(211) surface with 13 different s, p, and d block elements with an aim to minimize the activation barrier for C–O bond cleavage. Our work demonstrates that SACs of Mg/Al/Pt@Cu(211) favor CO 2 chemisorption compared to Cu(211) where CO 2 physisorbs. The barrier for CO 2 dissociation is lowest for Mg@Cu(211) and it increases in the order Mg@Cu(211) < Al@Cu(211) < Pt@Cu(211) < Zn@Cu(211) < Ga@Cu(211) < Cu@Cu(211) < Pd@Cu(211). These findings suggest that doping Cu(211) with earth-abundant metal like Mg can potentially be a viable catalyst for CO 2 conversion, providing a promising solution to reduce carbon footprint and mitigate climate change. [Display omitted] • Investigating interaction of CO2 with SACs@Cu(211) by employing periodic DFT. • Doping Cu(211) with single metal atom enhances its catalytic activity. • Significant lowering of the barrier for reducing CO2 to CO on Mg/Al/Pt@Cu(211). • Mg@Cu(211) demonstrates superior performance by exhibiting the lowest barrier. [ABSTRACT FROM AUTHOR]