Towards the rational design of Pt-based alloy catalysts for the low-temperature water-gas shift reaction: from extended surfaces to single atom alloys
Yuqi Yang, Tonghao Shen, Xin Xu
Abstract
KMC simulations show that decreasing the barrier of H 2 O decomposition is more beneficial than decreasing the CO binding affinity in LT-WGS, while the latter was overemphasized by MF-MKM. Here Ru 1–3 @Pt alloy is proposed as a promising catalyst.
Topics & Concepts
AlloyCatalysisDecompositionWater-gas shift reactionActivation barrierRational designAtom (system on chip)ChemistryMaterials sciencePhysical chemistryChemical engineeringComputational chemistryMetallurgyNanotechnologyOrganic chemistryComputer scienceEmbedded systemEngineeringCatalytic Processes in Materials ScienceElectrocatalysts for Energy ConversionCatalysts for Methane Reforming