Graphenylene-supported single-atom (Ru and Mo) catalysts for CO and NO oxidations
Weiguang Chen, Zhiwen Wang, Yingqi Cui, Zhaohan Li, Yi Li, Xianqi Dai, Yanan Tang
Abstract
Based on density functional theory (DFT) calculations, the adsorption geometries, stability and catalytic properties of single-atom Ru and Mo anchored on graphenylene sheets (gra-Ru and gra-Mo) are comparatively investigated.
Topics & Concepts
ChemistryCatalysisDensity functional theoryAtom (system on chip)AdsorptionComputational chemistryCrystallographyPhysical chemistryInorganic chemistryOrganic chemistryComputer scienceEmbedded systemCatalytic Processes in Materials ScienceElectrocatalysts for Energy ConversionGraphene research and applications