Results 241 to 250 of about 205,731 (294)

Heterointerface‑Enabled Electrocatalysis for Efficient Energy Conversion

Advanced Science, EarlyView.
Functionally distinct A/B materials can be integrated at the nanoscale to create customized heterointerfaces with tunable band alignment and charge redistribution, providing fast electron and ion transport channels as well as cooperative dual active sites.
Liuru Fang, Hsiwen Wu, Hengyue Xu, Jie Zhang   +3 more
wiley   +1 more source

Nanocurvature‐Activated Dipolar Polarization in M–N4 Single‐Atom Sites for High‐Performance Electromagnetic Wave Absorption

Advanced Science, EarlyView.
Increasing nanocurvature effectively enriches the local electron density of the M–N4 motif, which facilitates electron transfer from the metal center to nitrogen atoms. This electronic behavior intensifies the localization and asymmetric distribution of charge, thereby significantly amplifying the dipole moment and polarizability.
Daohu Sheng, Siyao Cheng, Mengmeng Zhang, Jinglei Zhang, Xufei Zhu, Weijin Li, Bo Zhang, Aming Xie   +7 more
wiley   +1 more source

Toward Predictive Theory in Single‐Atom Catalysis

Advanced Science, EarlyView.
A lifecycle‐oriented framework reframes modeling in single‐atom catalysis. By combining ensemble‐based descriptions with explicit validation against experimental observables, the approach defines the scope of theory across catalyst synthesis, activity, stability, and safety, clarifying where quantitative insight is possible and where interpretation ...
Andrea Ruiz‐Ferrando, Sharon Mitchell, Núria López, Javier Pérez‐Ramírez   +3 more
wiley   +1 more source

Reinforcing Oxygen Activation of Spinel Oxide via Mn─O Covalency Engineering for VOCs Oxidation

Advanced Science, EarlyView.
A MnCo spinel catalyst with weakened Mn─O covalency was synthesized via a hard‐template method. The reduced Mn─O covalency facilitates localized electron redistribution, promoting the activation of both molecular oxygen and lattice oxygen, and thereby enabling the efficient and complete oxidation of VOCs (ethyl acetate, toluene, and propane).
Gan Li, Ruochen Zhou, Qianqian Chen, Guobo Li, Xiang Tu, Fengbo Yu, Wenming Liu, Jian Ji, Honggen Peng   +8 more
wiley   +1 more source

Hydrophobicity Modulated Interfacial Water Distribution for Enhanced Kinetics of HER

Advanced Science, EarlyView.
In electrocatalysis, hydrophilic structures improve interfacial water management by forming a continuous, compact water film that facilitates proton/hydrogen transport, thereby lowering the effective adsorption free energy of H*. By contrast, hydrophobic structures enable rapid gas transport and promote the capture and local enrichment of gaseous ...
Yucheng Dong, Xinfa Wei, Xiangdong Xue, Hanxiao Wang, Qing Dong, Jian Liu   +5 more
wiley   +1 more source

Grain Boundary‐Driven Lattice Dynamics in a Solid‐State Li‐Ion Conductor

Advanced Science, EarlyView.
Grain boundaries in Li3OCl${\rm Li}_3{\rm OCl}$ are shown to significantly alter its lattice dynamics and induce Li‐ion vibrational hardening and anion softening. These changes hinder ion transport while promoting electronic conductivity and instability.
Jack M. Hemingway, James A. Quirk, Erli Lu, James A. Dawson   +3 more
wiley   +1 more source

Negative cooperativity in the formation of H-bond networks involving primary anilines. [PDF]

Chem Sci
Hanna FE, Root AJ, Schade M, Hunter CA.
europepmc   +1 more source

Synthesis and photoinduced behavior of DPP-anchored nitronyl nitroxides: a multifaceted approach. [PDF]

RSC Adv
Tretyakov E, Gorbunov D, Gritsan N, Keerthi A, Baumgarten M, Schollmeyer D, Ivanov M, Sergeeva A, Fedin M.   +8 more
europepmc   +1 more source

Direct characterisation of <i>m</i>_<i>J</i> = ±15/2 ground state in octahedral Dy(III) single-molecule magnets.

Dalton Trans
Parmar VS, Gransbury GK, Corner SC, Chou WH, Hill S, Winpenny REP, Chilton NF, Mills DP.   +7 more
europepmc   +1 more source

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Acetone, ab initio calculations

Tetrahedron, 1972
Abstract Ab initio calculations on acetone using a 5,2,2 (contracted to 3,1,1:1 for carbon and oxygen, and 1 for hydrogen) Gaussian basis set gives a molecular energy of - 190·68162 Hartrees. The methyls have hydrogen eclipsing oxygen in the ground state. The rotational barrier is 0·99 kcal/mole.
N.L. Allinger, null M.J. Hickey
openaire   +1 more source