Exploiting Phase Transitions in Catalysis: Adsorption of CO on doped VO₂ -Polymorphs.

ABSTRACT: VO₂ is well known for its low-temperature metal-insulator transition between two phases with tetragonal rutile and monoclinic structure. The adsorption of CO on the two polymorphs of Mo-doped VO₂ is calculated to investigate the effect of a substrate phase change on the adsorption energy. The system is investigated theoretically at density-functional theory level using a hybrid functional with London dispersion correction. We establish a computational protocol applicable for the study of physisorption on open-shell transition metal oxides. The main task is to control the spin state of open-shell slab models used to model adsorption of closed-shell molecules in order to obtain numerically stable adsorption energies and to reduce spin contamination within the broken-sym

SUBMITTER: Stahl B 

PROVIDER: S-EPMC9796616 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature