Mixture screening strategy of efficient transition metal heteronuclear dual-atom electrocatalysts toward nitrogen fixation
Zhouhao Zhu, Mengshan Chen, Mingyuzhi Sun, Jinhu Wang, Yingtang Zhou, Xibao Li, Hengcong Tao
Abstract
) of -0.21 V. Finally, the mechanism of the catalytic reaction pathway was investigated according to the profile of atomic orbitals and electronic properties. This work proposes a feasible strategy for rapid screening of the high-performance of double atomic electrocatalysts with excellent activity and selectivity for the NRR.
Topics & Concepts
Heteronuclear moleculeSelectivityDensity functional theoryChemistryCatalysisGrapheneTransition metalNitrogenHydrogenAtomic orbitalNanotechnologyMaterials scienceComputational chemistryMoleculeOrganic chemistryElectronPhysicsQuantum mechanicsAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesElectrocatalysts for Energy Conversion