01655nas a2200193   4500008004100000022001400041245010800055210006900163260000800232490000800240520099200248653000801240653001201248653000801260653002601268100002001294700001801314856012901332       2024                        eng d  a1093-326300aSingle-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO2 dissociation0 aSingleatom alloys of Cu211 with earthabundant metals for enhance  cJAN0 v1263 a<p>CO2, 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 CO2 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 CO2 chemisorption compared to Cu(211) where CO2 physisorbs. The barrier for CO2 dissociation is lowest for Mg@Cu(211) and it increases in the order Mg@Cu(211) &lt; Al@Cu(211) &lt; Pt@Cu(211) &lt; Zn@Cu(211) &lt; Ga@Cu(211) &lt; Cu@Cu(211) &lt; Pd@Cu(211). These findings suggest that doping Cu(211) with earth-abundant metal like Mg can potentially be a viable catalyst for CO2 conversion, providing a promising solution to reduce carbon footprint and mitigate climate change.</p>
10aCO210aCu(211)10aDFT10aSingle atom catalysts1 aThakkar, Kavita1 aJoshi, Kavita  uhttps://library.ncl.res.in/content/single-atom-alloys-cu211-earth-abundant-metals-enhanced-activity-towards-co2-dissociation