Adsorption of CO over the Heusler alloy CrCoIrGa(001) surface: first-principles insights

Abstract

In this study, the adsorption of CO molecule over (001) surface of the Heusler alloy CrCoIrGa, has been investigated using DFT+U calculations. It is demonstrated that, after relaxation, the (001) surface retains the bulk atomic positions, exhibiting no apparent surface reconstruction. Owing to the emergence of unsaturated bonds at the surface, the surface layer atoms are found to carry more spin-polarization (SP) and atomic moments than that of inner layer atoms. The ground state total SP (magnetic moment) is found to be 27% (42.256 μ_B). To explore the CO adsorption over the surface, five different adsorption configurations (sites) are considered and the strength of CO to surface interaction is estimated from the computed density of states (DOS), adsorption energy (E_a), change in magnetic moment (ΔM), vertical height between molecule and surface (h), charge transfer (ΔQ), and charge density difference (CDD) plots. For all configurations, the E_a lies in the range of −2.15 to −2.34 eV, with CO molecule adsorbed on the top of Ir atom as the most favorable adsorption configuration. The observed E_a, ΔQ, h, and ΔM values, collectively predict that the (001) surface has strong interaction (chemisorption) with CO gas molecule, thus, might be useful in gas sensing applications.