Rational design of Pt-anchored single-atom alloy electrocatalysts for NO-to-NH3 conversion by density functional theory and machine learning
Jieyu Liu, Haiqiang Guo, Yulin Xiong, Xing Chen, Yifu Yu, Changhong Wang
Topics & Concepts
Density functional theoryAlloyAtom (system on chip)Rational designMaterials scienceFunctional theoryComputational chemistryNanotechnologyChemistryComputer scienceMetallurgyParallel computingAmmonia Synthesis and Nitrogen ReductionElectrocatalysts for Energy ConversionCatalytic Processes in Materials Science