Density functional theory researches for atomic structure, properties prediction, and rational design of selective catalytic reduction catalysts: Current progresses and future perspectives
Bin Guan, Han Jiang, Yanfei Wei, Ziqian Liu, Xingze Wu, He Lin, Zhen Huang
Topics & Concepts
Density functional theoryCatalysisAdsorptionRational designReaction mechanismComputational chemistryChemistrySelective catalytic reductionSulfurQuantum chemistryQuantum chemicalMechanism (biology)NanotechnologyChemical physicsMaterials scienceMoleculePhysical chemistryOrganic chemistryPhysicsQuantum mechanicsCatalytic Processes in Materials ScienceCatalysis and Hydrodesulfurization StudiesElectrocatalysts for Energy Conversion