Results 191 to 200 of about 170,778 (310)

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

Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic Simulations. [PDF]

J Chem Theory Comput
Stan-Bernhardt A, Pellizzoni P, Borgwardt K, Ochsenfeld C.   +3 more
europepmc   +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

Fine-Tuning Unifies Foundational Machine-Learned Interatomic Potential Architectures at <i>ab initio</i> Accuracy. [PDF]

J Phys Chem Lett
Hänseroth J, Flötotto A, Qaisrani MN, Dreßler C.   +3 more
europepmc   +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

Zero Thermal Expansion and Local Structure in KxMnxFe2‐xMo3O12‐Based Materials

Advanced Science, EarlyView.
Local structure engineering via ion insertion drives local structural transformation from low‐symmetry P21/a to high‐symmetry R‐3c, enhancing structural flexibility and realizing a transition from positive thermal expansion to wide‐temperature‐range zero thermal expansion in KxMnxFe2‐xMo3O12‐based materials.
Gongsen He, Yongqiang Qiao, Shibo Zhao, Xin Chen, Xiangkai Hao, Kaiyue Zhao, Xinglai Yuan, Mengru Li, Wen Yin, Shintaro Kobayashi, Shogo Kawaguchi, Bingbing Fan, Rui Zhang, Qilong Gao   +13 more
wiley   +1 more source

Thermoelectric properties of M2BS2 (M = Ti, Zr, Hf) monolayers: An Ab initio study. [PDF]

PLoS One
Wang S, Chen L, Song J.
europepmc   +1 more source

Defect Driven Electronic Structure Reconfiguration and Hierarchical Phonon Suppression in Ag2Se Thermoelectrics

Advanced Science, EarlyView.
Indium substitution in Ag2Se nanocrystals simultaneously tailors electronic structure and lattice dynamics. Fermi‐level upshift and band‐gap narrowing enhance electrical transport, while defect‐induced lattice softening intensifies phonon scattering and suppresses lattice thermal conductivity.
Yineng Gou, Mengyao Li, Fang Lyu, Xiaolong Sun, Muyang Huang, Wenhao Xie, Liangwei Hu, Wei Cao, Yue Hou, Yong Liu, Andreu Cabot, Ziyu Wang   +11 more
wiley   +1 more source

Ab Initio Molecular Dynamics Study of Quadrupolar Spin Relaxation in an Ionic Liquid. [PDF]

J Comput Chem
Vidal LN, Ducati LC, Autschbach J.
europepmc   +1 more source

Giant Conductivity Modulation and Chemical Neuromodulation via Proton‐Electron Coupling in a Hydrogen‐Bonded Coordination Polymer

Advanced Science, EarlyView.
A “de‐doping” strategy positions mixed protonic–electronic conductors (MPECs) as adaptive neuromorphic platforms with dynamically tunable transport. Co‐BAND achieves giant conductivity modulation (>106) and chemically tunable synaptic plasticity. Analogous to biological neuromodulation, solvent vapors dynamically reprogram the device's learning rules ...
Kwangmin Park, Jumin Park, Huiyeong Ju, Nasim Arafat, Byoung Gwan Lee, Joohee Oh, Eejin Jang, Hyunseob Lim, Seok Min Yoon, Dae‐Woon Lim, Intek Song   +10 more
wiley   +1 more source