Theoretical design of transition metal-doped TiO<sub>2</sub> for the selective catalytic reduction of NO with NH<sub>3</sub> by DFT calculations
Huiling Zheng, Renjie Li, Chengming Zhong, Zhi Li, Yikun Kang, Jianlin Deng, Weiyu Song, Zhen Zhao
Abstract
Descriptors representing the activity and N 2 selectivity over transition metal-doped TiO 2 are found for NH 3 -SCR. Doping metals affect the adjacent oxygen activity by the doping effect, electronic structure, and atomic size.
Topics & Concepts
DopingCatalysisSelectivityTransition metalMetalSelective catalytic reductionInorganic chemistryMaterials scienceOxygen reduction reactionOxygenElectronic structureDensity functional theoryChemistryPhysical chemistryComputational chemistryMetallurgyOptoelectronicsOrganic chemistryElectrochemistryElectrodeCatalytic Processes in Materials ScienceAdvanced Photocatalysis TechniquesAmmonia Synthesis and Nitrogen Reduction