Results 161 to 170 of about 42,404 (263)

*OH Adsorption‐Mediated Electrochemical Oxidation of 5‐Hydroxymethylfurfural to Selective 2,5‐Furandicarboxylic Acid at pH 12

Advanced Science, EarlyView.
Under the weakly alkaline condition, at pH 12, the *OH adsorption–mediated mechanism of direct aldehyde oxidation is demonstrated to complete HMF oxidation to FDCA, obtaining >95% selectivity and yield. In OH−‐deficient media, high FDCA selectivity is achieved on the CuO/NiOOH interface, a synergistic active site, where Cu enhances *OH utilization, and
Eunchong Lee, Jinwoo Hwang, Suhwan Yoo, Juhyung Choi, Hyun Ji An, Sang Heon Han, Taerin Kim, Jeong Woo Han, Yun Jeong Hwang   +8 more
wiley   +1 more source

Unraveling the Origin of Exceptional Activity in NiMo Alloys for Alkaline Hydrogen Evolution

Advanced Science, EarlyView.
This study resolves the controversy regarding the active origin of Nickel‐molybdenum (NiMo) alloys for alkaline hydrogen evolution. By combining surface Pourbaix diagrams with microkinetic modeling, we demonstrate that the O‐covered Ni3Mo surface drives activity through a synergistic mechanism: Mo sites facilitate water dissociation while adjacent Ni ...
Yuefeng Zhang, Wenqiang Yang, Zhiyuan Zeng, Zhen‐Yu Wu, Zhenbin Wang   +4 more
wiley   +1 more source

The Hydration of Trifluoroacetic Acid from 0 to 298 K. [PDF]

J Phys Chem A
Smith WJ, Glick CS, Shields GC.
europepmc   +1 more source

Enhanced Oxygen Redox Activity and Structure Stability of P2‐Type Manganese‐Based Cathodes Through Medium‐Entropy Strategy

Advanced Science, EarlyView.
A medium‐entropy strategy guided by ionic potential is applied to weaken TM─O bonds and suppress Jahn–Teller distortion in P2‐type cathodes, thereby enhancing the oxygen redox activity and structure stability. A medium‐entropy oxide, Na0.8Li0.1Ni0.1Cu0.1Ti0.1Mn0.6O2, demonstrates a high reversible capacity of 223.7 mAh g−1 and an energy density of 616 ...
Dongxiao Wang, Yuxuan Liu, Zihao Wang, Wei Su, Xingguo Qi, Huican Mao, Kan Zhang, Shigang Lu, Bingkun Guo, Yingchun Lyu   +9 more
wiley   +1 more source

ThermoPred: AI-Enhanced Quantum Chemistry Data Set and ML Toolkit for Thermochemical Properties of API-Like Compounds and Their Degradants. [PDF]

J Chem Inf Model
Santos DP, Dias-Silva JR, Júnior LHKQ, de Oliveira HCB.   +3 more
europepmc   +1 more source

Room‐Temperature Alane Dehydrogenation for Visible‐Light‐Driven Photocatalytic Hydrogen Supply System

Advanced Science, EarlyView.
In situ formed Al/MOF enables viable visible‐light‐driven photocatalytic dehydrogenation of alane (AlH3) confirming practical application. Results demonstrate that Al nanoparticles prolong lifetime of photogenerated charge carriers via localized surface plasmon resonance induced hot electron injection, while AlH3 chemisorption triggers interfacial ...
Ting‐Ting Li, Li‐Cheng Liang, Rui‐Qi Chen, Chun‐Qi Zhang, Sheng‐Nan Zhang, Wen‐Wen Cheng, Xi‐Hao Chen, Ning Wang, Juan‐Ding Xiao, Qing‐Qing Yang, Fei Liang, Chao‐Feng Zhang   +11 more
wiley   +1 more source

Hierarchical Embedded Sphere Model: An Interpretable ML‐Guided Multiscale Descriptor Engineering Decodes OER Activity on TM@MO2 Catalysts

Advanced Science, EarlyView.
Hierarchical Embedded Sphere Model combines DFT and interpretable machine learning to decode catalytic activity on TM‐doped MO2. It disentangles global electronic, active‐site, and local coordination effects, revealing two activation mechanisms: dopant‐driven (Rh@MO2) and coordination‐mediated (Fe@ZrO2).
Ziyuan Li, Shan Gao, Yunhan Wang, Yueyu Zhang, Weichao Wang, Xiangmei Duan   +5 more
wiley   +1 more source

Hydrolysis mechanisms for A-series (Novichok) nerve agents at different pH V and computational simulant screening. [PDF]

RSC Adv
Jia J, Duan W, Li Q, Xu X, Tian Z, Zhang Z.   +5 more
europepmc   +1 more source

Reaction Mechanism, Challenges, and Strategies of High‐Energy‐Density Sodium‐Ion Batteries

Advanced Science, EarlyView.
Focusing on high‐energy‐density sodium‐ion batteries, this review highlights the advantages offered by conversion‐type cathode materials. The currently studied cathode materials are systematically introduced. By analyzing sulfur, oxygen, and transition metal halides and other conversion‐type cathodes, the key challenges associated with these cathodes ...
Dan Yu, Yuxin Cui, Qinghao Chen, Lu Gao, Xia Liu, Tianci Li, Wenju Zhu, Quanxiang Li, Weimin Kang   +8 more
wiley   +1 more source

Mechanistic insights into hydroxy(tosyloxy)iodobenzene-mediated ditosyloxylation of chalcones: a DFT study. [PDF]

Beilstein J Org Chem
Parkash J, Saini S, Saini V, Bains O, Kamal R.   +4 more
europepmc   +1 more source