Single-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO 2 dissociation

CO , 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 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 chemisorption compared to Cu(211) where CO physisorbs. The barrier for CO 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 conversion, providing a promising solution to reduce carbon footprint and mitigate climate change.