CO and NO Adsorption and Dissociation at the Β-Mo2C(0001) Surface: A Density Functional Theory Study

摘要: Adsorption and dissociation of CO NO molecules at the Mo- C-terminated β-Mo2C(0001) surfaces has been investigated systematically using density functional theory methods together with cluster models. The calculations yield stable adsorption for both surface terminations, suggesting strong adsorbate binding. Molecular exhibits similar stability two while molecular prefers Mo termination over C termination. Computed vibrational frequencies are compared data from infrared (IR) spectroscopy, allowing a detailed interpretation assignment different features in experimental spectra. C, N, O atoms quite strongly bound β-Mo2C surface, where Mo-terminated hollow sites energetically preferred. For termination, only oxygen adsorbs near carbon sites, whereas N stabilize above substrate or sites. Dissociative is prefer...