Theoretical study of hydrogen activation in a hematite cluster

CATIVIC: Parametric quantum chemistry package for catalytic reactions: I

“…The parametric functional components of the total energy used in CATIVIC are similar to those employed in MINDO‐SR 9–12 and MINDO‐3 8. Nevertheless, new parametric functionals, as suggested in Refs.…”

“…Note that only parameters involving Al have been calculated with the method described above. Other parameters have been obtained from the MINDO‐SR 9–12 and MINDO‐3 8 methods.…”

“…A specific set of diatomic parameters for each pair of atoms based, as a first approach, on data form as diatomic molecules and atomic parameters adjusted from spectroscopic data of atoms. The form of the functionals, in this first version, corresponds to those employed in MINDO/SR 9–12. In addition, we introduce special tools to facilitate the analysis of adsorbate–substrate interactions, as shown below.…”

“…Given that the foundations of parametric methods have been previously established 13–17, we developed a versatile computer code to treat catalytic processes based on parametric functionals. In earlier work 13, 14, comparisons between semiempirical MINDO/SR functionals 9–12 with the analytic ab initio HF/STO‐3G method led to the possibility of improving parametric methods by considering a suitable selection of electron–electron repulsion functionals. A simple parameterization scheme has also been carried out based on simulation techniques of the binding energy functionals 15.…”

Analysis of oxide and vanadate supports for catalytic hydrogen combustion: Kinetic and mechanistic investigations

“…53 A study by Rodriguez et al 53 has shown that chemisorption of H 2 over Fe in Fe 2 O 3 weakens HAH bond, however, keeping the molecule intact. This is in contrast to the adsorption of H 2 over CeO 2 , where not only the adsorption centers are oxygen ions, but also the adsorption takes place dissociatively.…”