Modeling Adsorption of CO₂ in Rutile Metallic Oxide Surfaces: Implications in CO₂ Catalysis.

ABSTRACT: CO₂ is the most abundant greenhouse gas, and for this reason, it is the main target for finding solutions to climatic change. A strategy of environmental remediation is the transformation of CO₂ to an aggregated value product to generate a carbon-neutral cycle. CO₂ reduction is a great challenge because of the large C=O dissociation energy, ~179 kcal/mol. Heterogeneous photocatalysis is a strategy to address this issue, where the adsorption process is the fundamental step. The focus of this work is the role of adsorption in CO₂ reduction by means of modeling the CO₂ adsorption in rutile metallic oxides (TiO₂, GeO₂, SnO_2, IrO₂ and PbO₂) using Density Functional Theory (DFT) and peri

SUBMITTER: Chavez-Rocha R 

PROVIDER: S-EPMC9961115 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature