Machine Learning Unveils Ce–O–Co Motifs in Perovskite with Lewis Acidic–Basic Microenvironment for Dual-Site Intramolecular Oxygen Evolution in Saline Water
Machine Learning Unveils Ce–O–Co Motifs in Perovskite with Lewis Acidic–Basic Microenvironment for Dual-Site Intramolecular Oxygen Evolution in Saline Water
研究概述
研究内容请参见论文原文。
谱图与表征信息
Figure 1. (a) Schematic illustration of the molecular orbital (MO) energy levels resulting from the rare-earth-element-induced hybridization of transition-metal (TM) 3d and oxygen (O) 2p orbitals. Schematic energy band diagram for the single-site lattice oxygen mechanism (LOM), where the (M−O) bonding band serves as the electron donor (b) and the dual-site intramolecular mechanism (DIM) with nonbonding oxygen states (ONB) serving as the electron donor in the Ce-doped system (c). (d) Machine learning (ML) roadmap for the rational screening of electrocatalyst composition. (e) Rietveld refinement plot of the X-ray diffraction (XRD) pattern for Ce-PSCF. (f, g) Atomic-resolution Cs-corrected HRTEM image of Ce-PSCF, showing the distinct lattice fringes. (h) Atomic-resolution STEM image and elemental EDS mapping images of Ce-PSCF. (i) Fourier-transformed (FT) k2-weighted EXAFS spectra and (j) the R space curves of the Co K-edge for Ce-PSCF and PSCF with Co foil as a reference. (k) XANES spectra for the Ce L3-edge. (l) FT k3 χ(R) EXAFS spectra for the Ce L3-edge.
Figure 2. (a) The soft XAS (sXAS) spectra at the Ce M4,5 edge of Ce-PSCF and CeO2. Comparison of (b) Co 2p and (c) Fe 2p XPS spectra between Ce-PSCF and PSCF. (d) The XAS characterizations of Ce-PSCF, PSCF, CeO2-PSCF, and Co foil at the Co K-edge. The sXAS of the Co L-edge (e) and Fe L-edge (f) for Ce-PSCF and PSCF. (g) O K-edge XANES spectra of Ce-PSCF, PSCF, and CeO2-PSCF. (h) O 1s XPS spectra.