A metallic Cu<sub>2</sub>N monolayer with planar tetracoordinated nitrogen as a promising catalyst for CO<sub>2</sub> electroreduction
Jingjing Jia, Zhongxu Wang, Yu Liu, Yu Liu, Fengyu Li, Yongchen Shang, Yue-jie Liu, Yue-jie Liu, Qinghai Cai, Jingxiang Zhao
Abstract
By means of a particle swarm optimization search and density functional theory computations, we predicted a hitherto unknown Cu 2 N monolayer with planar hexacoordinate Cu and tetracoordinate N atoms as a CO 2 RR catalyst.
Topics & Concepts
TetracoordinateMonolayerHexacoordinateCatalysisDensity functional theoryNitrogenMetalMaterials sciencePlanarInorganic chemistryChemistryComputational chemistryNanotechnologyOrganic chemistryMetallurgyComputer graphics (images)SiliconComputer scienceCO2 Reduction Techniques and CatalystsElectrocatalysts for Energy ConversionCopper-based nanomaterials and applications