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 periodic DFT methods. The comparison of adsorption on different metal oxides forming the same type of crystal structure allowed us to observe the influence of the metal in the adsorption process. In the same way, we performed a comparison of the adsorption capability between two different surface planes, (001) and (110). Two CO₂ configurations were observed, linear and folded: the folded conformations were observed in TiO₂, GeO₂ and SnO₂, while the linear conformations were present in IrO₂ and PbO₂. The largest adsorption efficiency was displayed by the (001) surface planes. The CO₂ linear and folded configurations were related to the interaction of the oxygen on the metallic surface with the adsorbate carbon, and the linear conformations were associated with the physisorption and folded configurations with chemisorption. TiO₂ was the material with the best performance for CO₂ interactions during the adsorption.

Ismael Vargas-Rodriguez

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