DFT Modeling of CO<sub>2</sub> Adsorption and HCOO<sup>•</sup> Group Conversion in Anatase Au-TiO<sub>2</sub>-Based Photocatalysis
Feitong Wu, Yanping Du, Sijia Lv, Changying Zhao, Xiang Yang
Abstract
. It is found that the rate of the reaction can be improved by approximately 1-10 times with a temperature rise of 50 K above the ambient.
Topics & Concepts
PhotocatalysisAdsorptionAnataseDensity functional theoryMoleculePhotochemistryCatalysisChemical engineeringMaterials scienceChemistryInorganic chemistryComputational chemistryPhysical chemistryOrganic chemistryEngineeringAdvanced Photocatalysis TechniquesCO2 Reduction Techniques and CatalystsCatalytic Processes in Materials Science