FONTES, E.H.NANDENHA, J.SOUZA, R.F.B. deANTONIO, F.C.T.HOMEM-DE-MELLO, P.NETO, A.O.2020-09-292020-09-292020FONTES, E.H.; NANDENHA, J.; SOUZA, R.F.B. de; ANTONIO, F.C.T.; HOMEM-DE-MELLO, P.; NETO, A.O. Au core stabilizes CO adsorption onto Pd leading to CO2 production. <b>Materials Today Advances</b>, v. 6, p. 1-9, 2020. DOI: <a href="https://dx.doi.org/10.1016/j.mtadv.2020.100070">10.1016/j.mtadv.2020.100070</a>. Disponível em: http://repositorio.ipen.br/handle/123456789/31397.2590-0498http://repositorio.ipen.br/handle/123456789/31397Au core and Pd shell supported on carbon structure Au@Pd/C can cleave the CeC bond of ethanol molecules leading to the production of a relatively high amount of CO2 when compared with Pd/C electrocatalyst as the attenuated total reflectance - Fourier transform infrared (ATR-FTIR) experiment shows. Density functional theory (DFT) calculations showed that this could be explained by the oxidation of CO species adsorbed into Pd sites that has a modified electronic structure compared with Pd/C. In terms of DFT analysis, the highest thermodynamical stability of CO in Pd shell with Au core atoms, when compared with Pd/C is because of the increase of virtual orbital states near Fermi level that can be occupied by valence electrons of CO molecule. The d-band center shift is experimentally verified using the valence band X-ray photoelectron spectroscopy and theoretically predicted by the Generalized Koopmans’ Theorem. Besides that, Au@Pd/C electrocatalyst has a better electrochemical activity when compared with Pd/C.1-9openAccessethanoloxidationcalculation methodsdensitynanoparticlesadsorptioncarbon dioxidedensity functional methodArtigo de periódico610.1016/j.mtadv.2020.1000700000-0001-8745-3421https://orcid.org/0000-0002-9287-6071Sem Percentil46.50