Ontology highlight
ABSTRACT:
SUBMITTER: Heshmat M
PROVIDER: S-EPMC8192054 | biostudies-literature | 2020 May
REPOSITORIES: biostudies-literature
The journal of physical chemistry. C, Nanomaterials and interfaces 20200501 20
The reaction between H<sub>2</sub> and CO<sub>2</sub> catalyzed by an intramolecular frustrated Lewis pair, which is covalently bonded to a UiO-66 metal-organic framework (MOF), is considered in this work. Free energy surfaces (FESs) for this reaction are generated throughout finite-temperature density functional theory (DFT) metadynamics (MD) simulations. The simulated FESs indicate an alternative stepwise pathway for the hydrogenation of CO<sub>2</sub>. Furthermore, indications of weaker bindi ...[more]