Abstract
The present work deals with a comprehensive computational theoretical study of the molecular CO and O2 adsorption on 3d single atoms (M/MgO(100)). The study is based on the chemical elements of the 3d row, as they represent an economic advantage compared with the so-called noble metals. The present study has been performed employing density functional theory calculations. Through the representation of the metastable states, we perform a synergetic analysis of the CO oxidation reaction to find trends that suggest the possible use of new candidates such as Ni/MgO(100) or Cu/MgO(100) single-atom catalysts, for this type of redox reaction. We found that Ni and Cu produce energetically viable CO to CO2 reactions. Ni and Cu atoms show the greatest diffusion barrier and are the best candidates due to their low sintering capability. The energetic and electronic properties of the single Cu and Ni atoms on MgO (100) give them the best characteristics to help in the CO oxidation process.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
