Mechanism Investigations on Water Gas Shift Reaction over Cu(111), Cu(100), and Cu(211) Surfaces
Zhiyuan Li, Na Li, Nan Wang, Bing Zhou, Pan Yin, Boyu Song, Jun Yu, Yusen Yang
Abstract
O dissociation. Cu(211) shows excellent WGS catalytic performance, better than the Cu(100) and Cu(111) surfaces. This work provides theoretical insights into the rational design of highly active Cu-based catalysts toward WGS reaction.
Topics & Concepts
Water-gas shift reactionCatalysisDensity functional theoryAdsorptionChemistryCopperDissociation (chemistry)Reaction mechanismActive centerPhysical chemistryComputational chemistryInorganic chemistryBiochemistryOrganic chemistryCatalytic Processes in Materials ScienceCatalysts for Methane ReformingCopper-based nanomaterials and applications