Electron delocalization in a 2D Mott insulator [PDF]
Nature CommunicationsThe prominent role of electron-electron interactions in two-dimensional (2D) materials is at the origin of a great variety of fermionic correlated states reported in the literature.
Cosme G. Ayani +7 more
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Computational Study of Electron Delocalization in Hexaarylbenzenes [PDF]
Molecules, 2014 A number of hexaarylbenzene compounds were studied theoretically, in order to compare energy changes as a result of the toroidal delocalization effect that is characteristic of all these species.
Citlalli Rios, Roberto Salcedo
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Real space electron delocalization, resonance, and aromaticity in chemistry [PDF]
Nature Communications, 2021 The concept of delocalization, resonance and aromaticity are commonly discussed within electronic structure frameworks relying on specific wave function expansions.
Leonard Reuter, Arne Lüchow
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Tuning electron delocalization of hydrogen-bonded organic framework cathode for high-performance zinc-organic batteries [PDF]
Nature Communications, 2023 Stable cathodes with multiple redox-active centres affording a high energy density, fast redox kinetics and a long life are continuous pursuits for aqueous zinc-organic batteries.
Wenda Li +9 more
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Substitution Effect of a Single Nitrogen Atom on π-Electronic Systems of Linear Polycyclic Aromatic Hydrocarbons (PAHs): Theoretically Visualized Coexistence of Mono- and Polycyclic π-Electron Delocalization [PDF]
MoleculesWe theoretically investigated the nitrogen substitution effect on the molecular structure and π-electron delocalization in linear nitrogen-substituted polycyclic aromatic hydrocarbons (N-PAHs).
Jong Min Lim +6 more
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Spontaneous FeIII/FeII redox cycling in single-atom catalysts: Conjugation effect and electron delocalization [PDF]
iScience, 2023 Summary: The mechanism of spontaneous FeIII/FeII redox cycling in iron-centered single-atom catalysts (I-SACs) is often overlooked. Consequently, pathways for continuous SO4·-/HO⋅ generation during peroxymonosulfate (PMS) activation by I-SACs remain ...
Zheng Qian +7 more
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Iodine-Doped Carbon Nitride with Enhanced Electron Delocalization as Metal-Free Sulfur Hosts for Stable Lithium–Sulfur Batteries [PDF]
NanomaterialsSuppressing the polysulfide shuttle effect and accelerating the sulfur redox kinetics remain pivotal challenges for advancing the practical viability of lithium–sulfur batteries (LSBs).
Xu Yan +6 more
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Materializing efficient methanol oxidation via electron delocalization in nickel hydroxide nanoribbon [PDF]
Nature Communications, 2020 Development of suitable methanol oxidation reaction catalysts for direct methanol fuel cells is challenging due to sluggish kinetics. Herein, authors show that four-coordinate nickel atoms form charge-transfer orbitals near the Fermi energy level ...
Xiaopeng Wang +16 more
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Axial Coordination Induced Electron Delocalization and p‐p Orbital Hybridization in Single‐Atom Catalysts Boosts Zn2+ Desolvation for Highly Stable Zn Anode [PDF]
Advanced ScienceAqueous zinc‐ion batteries have emerged as promising candidates for next‐generation energy storage due to their superior safety and lower cost. However, the sluggish desolvation kinetics of hydrated zinc ions at anode causes critical issues, including ...
Yan Dao +6 more
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High-temperature oxide ceramic microwave absorber enabled by thermionic migration mediated by electron delocalization [PDF]
Nature CommunicationsThe escalating demand for long-term high-temperature microwave-absorbing materials (HTMAMs) in high-speed aerospace stealth is hindered by limitations such as magnetic loss degradation or oxidation risks.
Ruopeng Cui +8 more
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