Results 131 to 140 of about 9,965 (254)

Mixed‐Metal Promotion in a Manganese‐Molybdenum Oxynitride as Catalyst to Integrate C─C and C─N Coupling Reactions for the Direct Synthesis of Acetonitrile from Syngas and Ammonia

Advanced Materials, EarlyView.
Transition metal oxy/carbo‐nitrides show great promise as catalysts for sustainable processes. A Mn‐Mo mixed‐metal oxynitride attains remarkable performance for the direct synthesis of acetonitrile, an important commodity chemical, via sequential C─N and C─C coupling from syngas (C1) and ammonia (N1) feedstocks.
M. Elena Martínez‐Monje, Wilson Henao, Tania Rodenas, Patricia Concepción, Virginia Pérez Dieste, Alexander Missyul, Giovanni Agostini, Gonzalo Prieto   +7 more
wiley   +1 more source

Screening Electrocatalysts at the Level of Kinetic Barriers under Realistic Potential and Solvation. [PDF]

JACS Au
Jin C, Zhao X.
europepmc   +1 more source

Role of Liquid Composition in the Transient Liquid Assisted Growth of Superconducting YBa2Cu3O7‐δ Films

Advanced Materials, EarlyView.
The Y supersaturation in the [Ba‐Cu(I/II)‐O] transient liquid composition is the driving force toward YBCO nucleation and growth in TLAG. Tuning the initial (Ba:Cu) molar ratio in the ink composition determines the YBCO epitaxial nucleation through supersaturation control.
Lavinia Saltarelli, Diana García, Laia Soler, Elzbieta Pach, Kapil Gupta, Daniel Sanchez‐Rodriguez, Jordi Aguilar, Víctor Fuentes, Eduardo Solano, Cristian Mocuta, Jordi Farjas, Xavier Obradors, Teresa Puig   +12 more
wiley   +1 more source

Elucidating the Solvent-Dependent Solvation and Structural Stability of Irinotecan: A Molecular Simulation Study. [PDF]

Chemphyschem
Bitabo MM, Mlowe S, Shadrack DM, Paluch AS, Paul L.   +4 more
europepmc   +1 more source

Beyond Presumptions: Toward Mechanistic Clarity in Metal‐Free Carbon Catalysts for Electrochemical H2O2 Production via Data Science

Advanced Materials, EarlyView.
Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu, Hsi‐wen Wu, Xiao Wang, Jie Zhang   +3 more
wiley   +1 more source

Molecular dynamic simulation study on admissibility of green additives in hydraulic fracturing fluid. [PDF]

J Mol Model
Mohd Aji AQ, Mohshim DF, Azlan A.
europepmc   +1 more source

Resolving the Structural Duality of Graphene Grain Boundaries

Advanced Materials, EarlyView.
Cantilever ncAFM resolves the atomic structure of grain boundaries in graphene, revealing coexisting stable and metastable types. Both contain pentagon/heptagon defects, but metastable GBs show irregular geometries. Modeling shows metastable GBs form under compression, exhibiting vertical corrugation, while stable GBs are flat.
Haojie Guo, Emiliano Ventura‐Macías, Mariano D. Jiménez‐Sánchez, Nicoleta Nicoara, Pierre Mallet, Jean‐Yves Veuillen, Vincent T. Renard, Antonio J. Martínez‐Galera, Pablo Pou, Julio Gómez‐Herrero, Rubén Pérez, Iván Brihuega   +11 more
wiley   +1 more source

Physics-informed deep learning for molecular solubility prediction: integrating thermodynamic constraints with neural network architectures. [PDF]

Sci Rep
Amiri M.
europepmc   +1 more source

Crystal Growth Engineering for Dendrite‐Free Zinc Metal Plating

Advanced Materials, EarlyView.
This research employed the rare‐earth ion dysprosium (Dy) to modulate aqueous zinc (Zn) metal plating. Integrated multiscale experiments and computational modeling unveiled the preferential adsorption of Dy on specific crystal facets, which activated screw dislocation‐driven Zn growth.
Guifang Zeng, Sharona Horta, Qing Sun, Malik Dilshad Khan, Maria Ibáñez, Yuhang Han, Shang Wang, Longqiu Li, Lijie Ci, Yanhong Tian, Andreu Cabot   +10 more
wiley   +1 more source

Structural Modulation of TpPa‑1 Covalent Organic Framework in Flow Synthesis Guided by Green Chemistry Principles. [PDF]

ACS Eng Au
Xu Y, Rog N, Mollart C, Gryn'ova G, Trewin A, Lau CH.   +5 more
europepmc   +1 more source