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

• Published in: RSC advances 2022-06, Vol.12 (28), p.17853-17863
• Main Authors: Mebed, Abdelazim M, Mushtaq, Muhammad, Faizan, Muhammad, Neffati, Riadh, Laref, Amel, Godara, Sumegha, Maqbool, Sana
• Format: Article
• Language: English
• Subjects: Adsorption; Carbon monoxide; Charge density; Charge transfer; Chemisorption; Chemistry; Configurations; Density of states; First principles; Gas sensors; Heusler alloys; Magnetic moments; Polarization (spin alignment); Strong interactions (field theory); Surface chemistry; Surface layers
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/d2ra03043h

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 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 ( M ), vertical height between molecule and surface ( h ), charge transfer (Δ Q ), 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 , Δ Q , h , and Δ M values, collectively predict that the (001) surface has strong interaction (chemisorption) with CO gas molecule, thus, might be useful in gas sensing applications. Charge density difference (CDD) plots for CO adsorbed at various sites of the CrCoIrGa(001) surface. The yellow (cyan) color represents the charge accumulation (depletion) region.