Oxygen-transfer from N2O to CO via Y-doped Ti2CO2 (MXene) monolayer at room temperature: Density functional theory and ab initio molecular simulation studies
Yang‐Xin Yu
Topics & Concepts
Density functional theoryMonolayerAb initioOxygenDopingChemistryComputational chemistryMaterials scienceChemical physicsPhysical chemistryNanotechnologyOrganic chemistryOptoelectronicsMXene and MAX Phase MaterialsFuel Cells and Related MaterialsAmmonia Synthesis and Nitrogen Reduction