Results 141 to 150 of about 60,171 (287)

Beyond the Edge: Basal‐Plane Defects as the Dominant Catalytic Sites in Sulfur‐Doped Graphene

Advanced Science, EarlyView.
Identification of basal‐plane sites in sulfur‐doped graphene challenges the conventional edge‐focused catalytic picture. Sulfur dopants together with inevitable oxygen‐containing groups modulate local charge and spin distributions, enhancing lithium binding and activating ORR/NRR intermediates.
Xuanhao Yuan, Chenhui Wang, Hui Hu, Hao Cui, Yan Li, Chengxin Wang   +5 more
wiley   +1 more source

Polar Lattice‐Distorted Motifs Enable Synergy of Local Polarization/Dipole Fields for Concurrent Glyphosate Wastewater Remediation and CO Evolution

Advanced Science, EarlyView.
Photocatalytic treatment of glyphosate herbicide in agricultural wastewater is achieved through the cooperative effect of the local polarization field and dipole field mediated by lattice‐distorted carbon nitride. Glyphosate is completely degraded via selective C─P bond cleavage with a CO evolution rate of 1166 µmol g−1 h−1.
Daoping Chen, Huan Liu, Tengyu Liu, Jie Li, Qizhi Luo, Yan Zhang, Shengkun Li, Hu Li   +7 more
wiley   +1 more source

The Importance of Metal‐Organic Framework Linker Atoms for CO2 Reduction: A DFT Study

Advanced Science, EarlyView.
Using DFT, we examine the role of linker atoms in CO2 reduction on copper‐based metal organic frameworks (Cu MOFs). Our calculations reveal that linker atoms may serve as both CO2 and H‐shuttling sites and suggest linker electrostatics as a descriptor for linker activity. ABSTRACT Although the metal within the secondary building unit of a metal‐organic
Ugochukwu Nwosu, Samira Siahrostami
wiley   +1 more source

Surface‐Bound Superoxide Radical‐Mediated Photo‐Fenton Mineralization of Ciprofloxacin on Fe‐Sillenite Nanosheets

Advanced Science, EarlyView.
This study systematically compares the degradation efficiency of CIP in a H2O2‐alone system and a novel Bi12FeO20‐H2O2 photo‐Fenton system. It reveals for the first time the presence of a quinone‐imine intermediate in the H2O2‐alone system, which exhibits toxicity comparable to CIP.
Wenting Qiu, Ji Liu, Hengjun Shang, Yaning Zhang, Shuai Dou, Jing Xu, Ying Zhang, Yang Lou, Yongfa Zhu, Chengsi Pan   +9 more
wiley   +1 more source

Dual Covalent Targeting of STING Cysteines 292/309 Disrupts Functional Oligomerization and Enables Potent Antagonist Development

Advanced Science, EarlyView.
We report a rational design strategy for STING antagonists by dual covalent targeting of Cys292/309 in its C‐terminal domain, directly preventing functional oligomerization. Through covalent warhead repurposing, we identified P005091 and revealed its unique dual‐cysteine mechanism.
Yuxuan Zhao, Ling Huang, Wenjing Qin, Bin Zhang, Yang Yang, Xue Chen, Xiaoquan Wang, Weilin Zhou, Feiyang Chen, Zhenyu Li, Liyuan Le, Yiqiu Zhang, Zhen Xiang, Lu Zhang, Fei Wang, Dan Lei, Zi‐zhe Cai, Ying Gao, Yong Chen, Xuecen Wang, Junmin Quan, Shuixing Zhang, Xianzhang Bu, Xin Yue   +23 more
wiley   +1 more source

Generative AI‐Driven Accelerated Discovery of Passivation Molecules for Perovskite Solar Cells

Advanced Science, EarlyView.
A generative artificial intelligence (AI) framework combining a discriminative machine learning model (SMILES‐X) and a generative language model (GPT‐2) autonomously discovers new molecular passivators for perovskite solar cells (PSCs). Through an iterative design loop, over 100 000 candidates are generated and screened, and randomly selected molecules
Adroit T. N. Fajar, Guillaume Lambard, Jessie Manopo, Ruili Guo, Kevin Septioga, Rizfi F. Pari, Toshinori Matsushima, Zhanglin Guo   +7 more
wiley   +1 more source

Lithiation‐Driven LiCrSe2 Shell Growth on Metallic CrSe2 Core Governs the Plateau–Slope Behavior

Advanced Science, EarlyView.
Layered CrSe2 is investigated as a lithium‐ion battery cathode combining fast Li+ diffusion and structural reversibility. Calculations and experiments reveal a single topotactic intercalation process with a characteristic plateau–slope profile governed by lithiation‐induced conductivity changes. A core‐shell lithiation evolution underpins its high‐rate
Weihao Li, Johannes Döhn, Xiao Han, Licheng Zhang, Dave M. Pickup, Xiong Xiao, Yidong Miao, Arun Kumar Samuel, Emily R. Draper, Alan V. Chadwick, Stephen Sproules, Stephen Cottrell, Alan J. Drew, Changhua An, Axel Groß, Alexey Y. Ganin   +15 more
wiley   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Biolipid Film‐Fused Electrochemiluminescence for Multipurpose In Situ Bioassays

Advanced Science, EarlyView.
An ECL‐emissive, membrane‐interactive scaffold was fabricated, and facilely fused with natural and non‐native phospholipids into multifactorial mimicries of cytomembranes and vesicles for in vitro representative membrane‐process probing. Such a biointerface‐based, state‐sensitive ECL paradigm not only pinpointed proximal phenomena, including channeling
Jialiang Chen, Bin Li, Yingying Wang, Fulin Zhu, Wenxuan Yang, Xuanyu Fu, Tiantian Man, Qiuyue Wu, Kewei Ren, Shengyuan Deng   +9 more
wiley   +1 more source

Polymorphic Superparaelectric Engineering Boosting Energy Storage Capacity in BaTiO3‐Based Ceramics

Advanced Science, EarlyView.
Herein, Ca2+ incorporation promotes the coexistence of CaTiO3‐/BaTiO3‐derived paraferroelectric states, stabilizing cubic‐orthorhombic‐tetragonal polymorphic superparaelectric phases. This minimizes polarization energy barriers, facilitating full polarization saturation without compromising efficiency.
Pan Liu, Xiang Ren, Jin Qian, Haihua Huang, Peng Li, Peng Fu, Jigong Hao, Huarong Zeng, Wei Li, Zhenxiang Cheng   +9 more
wiley   +1 more source