Breaking the scaling relations of effective CO<sub>2</sub> electrochemical reduction in diatomic catalysts by adjusting the flow direction of intermediate structures
Yanwen Zhang, Zhaoqun Yao, Yiming Yang, Xingwu Zhai, Feng Zhang, Zhirong Guo, Xinghuan Liu, Bin Yang, Yunxia Liang, Guixian Ge, Xin Jia
Abstract
, which can significantly improve the flexibility and efficiency of regulating the electronic structure. Furthermore, through machine learning (ML) analysis, we identify electronegativity, atomic number, and d electron count as key determinants of catalyst stability. This work provides new insights into the understanding of the DAC catalytic mechanism, as well as the design and screening of catalysts.
Topics & Concepts
Diatomic moleculeScalingCatalysisElectrochemistryReduction (mathematics)Flow (mathematics)Materials scienceChemistryMechanicsChemical physicsElectrodePhysicsPhysical chemistryMathematicsGeometryOrganic chemistryMoleculeCO2 Reduction Techniques and CatalystsElectrocatalysts for Energy ConversionElectrochemical Analysis and Applications