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Computational screening on azafullerene-supported bifunctional single-atom catalysts for oxygen evolution and reduction reactions.
Phys Chem Chem Phys
December 2024
MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, China.
Developing efficient bifunctional catalysts toward both the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) remains challenging. Herein, we systematically explored the catalytic activity of single-atom catalysts (SACs) for the OER and ORR with 27 transition metal atoms supported on pyrrolic/pyridinic azafullerenes CN and CN using first-principles calculations. The catalytic performance of these single-atom catalysts TM@azafullerenes is highly dependent on the number of electrons in the TM d-orbitals.
View Article and Find Full Text PDFIntermolecular interaction potential maps from energy decomposition for interpreting reactivity and intermolecular interactions.
Phys Chem Chem Phys
December 2024
Department of Chemistry, University of Massachusetts Lowell, Lowell, MA 01854, USA.
The electrostatic potential (ESP) has been widely used to visualize electrostatic interactions about a molecule. However, electrostatic effects are often insufficient for capturing the entirety of an interaction or a reaction of interest. In this investigation, intermolecular interaction potential maps (IMIPs), constructed from the potentials derived from energy decomposition analysis (EDA) using density functional theory, were developed and applied to provide unique insight into molecular interactions and reactivity.
View Article and Find Full Text PDFOn the Use of Reflection Polarized Optical Microscopy for Rapid Comparison of Crystallinity and Phase Segregation of P3HT:PCBM Thin Films.
Macromol Rapid Commun
December 2024
Physical Sciences and Engineering Division (PSE), KAUST Solar Center (KSC), King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Kingdom of Saudi Arabia.
Rapid, nondestructive characterization techniques for evaluating the degree of crystallinity and phase segregation of organic semiconductor blend thin films are highly desired for in-line, automated optoelectronic device fabrication facilities. Here, it is demonstrated that reflection polarized optical microscopy (POM), a simple technique capable of imaging local anisotropy of materials, is capable of determining the relative degree of crystallinity and phase segregation of thin films of polymer:fullerene blends. While previous works on POM of organic semiconductors have largely employed the transmission geometry, it is demonstrated that reflection POM provides 3× greater contrast.
View Article and Find Full Text PDFTwo-dimensional Fullerene-Based Ferroelectric Materials: Assembly and Effects on Charge Carrier Lifetime.
Nano Lett
October 2024
Guangdong Basic Research Center of Excellence for Structure and Fundamental Interactions of Matter, Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, School of Physics, South China Normal University, Guangzhou 510006, China.
Manipulating the symmetry of fullerene-based low-dimensional materials is crucial to the development of electronic devices and modern nonvolatile memories. However, there have been few reports on studying the physicochemical properties of fullerene and its derivatives by controlling the symmetries. Herein, we demonstrate ferroelectricity in ScN@-C-Pd/Pt adducts with relatively strong spontaneous polarization.
View Article and Find Full Text PDFSingle-Atom Doped Fullerene (MN-C) as Bifunctional Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions.
J Phys Chem A
October 2024
School of Physics and Physical Engineering, Qufu Normal University, Qufu, Shandong 273165, China.
Article Synopsis
- The development of effective catalysts for the Oxygen Evolution Reaction (OER) and Oxygen Reduction Reaction (ORR) is essential for improving the electrolytic water cycle.
- Researchers explored a new single-atom catalyst using carbon combined with transition metals anchored by nitrogen, revealing that CuN-C exhibited very low overpotentials and outperformed noble-metal catalysts.
- The study analyzed catalyst activity through volcano plots and methods like d-band center analysis, indicating that optimal d-band centers improve catalytic performance by ensuring the right balance of adsorption strength.
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