A Cu<sub>2</sub>B<sub>2</sub> monolayer with planar hypercoordinate motifs: an efficient catalyst for CO electroreduction to ethanol
Jingjing Jia, Haijun Zhang, Zhongxu Wang, Jingxiang Zhao, Zhen Zhou
Abstract
By means of first-principles computations, we identified that metallic Cu<sub>2</sub>B<sub>2</sub> monolayer with planar heptacoordinate motifs could effectively reduce CO to ethanol through the “carbene” mechanism with a low limiting potential and a small barrier for C–C coupling.
Topics & Concepts
MonolayerCarbenePlanarCatalysisLimitingMaterials scienceTransition metalMetalChemistryNanotechnologyOrganic chemistryComputer scienceMetallurgyEngineeringMechanical engineeringComputer graphics (images)CO2 Reduction Techniques and CatalystsAmmonia Synthesis and Nitrogen ReductionAdvanced Thermoelectric Materials and Devices