Results 211 to 220 of about 764,877 (372)

Highly Selective Toward HER or CO2RR by Regulating Cu Single and Dual Atoms on g‐C3N4

Advanced Functional Materials, EarlyView.
This systematic study provides insights into the design of electrocatalysts for hydrogen evolution reaction (HER) and carbon dioxide reduction (CO2RR). It serves as a useful guide for tuning catalyst architecture toward efficient multifunctional performance by varying synthetic parameters, demonstrating the impact of copper (Cu) species ranging from ...
Wan‐Ting Chen, Hung Wei Shiu, Yu‐Xun Chen, Erdembayalag Batsaikhan, Yu‐Ling Lai, Su Ling Cheng, Tohru Araki, Jyh‐Fu Lee, Michitoshi Hayashi, Yao‐Jane Hsu   +9 more
wiley   +1 more source

<span>Gaussian basis set of triple zeta quality for atoms Fr through Lr: Application in DFT calculations of molecular properties</span>

, 2018
A.Z. de Oliveira, C.T. Campos, I. B. Ferreira, F.E. Jorge, L.S.C. Martins, P.A. Fantin   +5 more
openalex   +1 more source

DFT Investigation of the Effects of Coexisting Cations and Complexing Reagents on Ni(II) Adsorption by a Polyvinylidene Fluoride-Type Chelating Membrane Bearing Poly(Amino Phosphonic Acid) Groups [PDF]

, 2017
Xiuli Wang, Laizhou Song, Caili Tian, Jun He, Shuaijie Wang, Jinbo Wang, Chunyu Li   +6 more
openalex   +1 more source

Using In Situ TEM to Understand the Surfaces of Electrocatalysts at Reaction Conditions: Single‐Atoms to Nanoparticles

Advanced Functional Materials, EarlyView.
This review summarizes recent advances in closed‐cell in situ TEM strategies for accurate determination of the activity and stability of single‐atom catalyst systems during operation. Operando conditions causing dynamic changes of SAC systems are highlighted and we explain why ensemble average‐based optical techniques may benefit from the technological
Martin Ek, Soshan Cheong, Julie Cairney, Richard D. Tilley, Ingemar Persson   +4 more
wiley   +1 more source

Theoretical insights into the optoelectronic and charge-transfer characteristics of 5-(1H-1,2,4-triazol-1-yl)-2-thiophenecarboxylic acid. [PDF]

J Comput Aided Mol Des
Kebiroglu MH.
europepmc   +1 more source

Deprotonation of Al₂Me₆by Sterically Bulky NHCs: Scope, Rationale through DFT Studies, and Application in the Methylenation of Carbonyl Substrates [PDF]

, 2016
Gilles Schnee, David Specklin, Jean‐Pierre Djukic, Samuel Dagorne   +3 more
openalex   +1 more source

Curved Nanographene–Graphite Hybrid Anodes with Sequential Li+ Insertion for Fast‐Charging and Long‐Life Li‐Ion Batteries

Advanced Functional Materials, EarlyView.
A hybrid anode composed of Cl‐functionalized curved nanographene and graphite enables ultra‐fast charging and long cycle life through an engineered morphology and sequential Li+ insertion. It delivers 100 mAh g−1 at 5 C with 70% capacity retention after 1000 cycles and maintains stable performance over 2000 cycles in pouch cells, providing a practical ...
Hyunji Cha, Minsung Kang, Seung Hak Oh, Jee Ho Ha, Jeongmi Joo, Dae Hyeon Kwon, Sang Kyu Kwak, Seokhoon Ahn, Seok Ju Kang   +8 more
wiley   +1 more source

Molecular dynamics study of catalytic H₂/O₂ recombination on Pd, Pt, Cu, Ag, and Au nanoclusters using the universal neural network potential. [PDF]

Chem Sci
Tateishi Y, Botha LM, Kozhukhova AE, Sugimoto M, Aika KI, Bessarabov DG.   +5 more
europepmc   +1 more source

Biological evaluation of a novel Schiff base ligand as an antioxidant agent: Synthesis, characterization and DFT computations of its Ni(II) and Cu(II) complexes

Nada Hiba Boukoucha, Zakia Messasma, Djouhra Aggoun, Yasmina Ouennoughi, Chawki Bensouıcı, Marta Fernández‐García, Daniel López, Massimo Guelfi, Fabio Marchetti, Giulio Bresciani, Zeineb Chorfi   +10 more
openalex   +2 more sources

Covalent Organic Frameworks for Water Sorption: The Importance of Framework Physical Stability

Advanced Functional Materials, EarlyView.
This study explores the water‐vapor stability of 2D covalent organic frameworks (COFs) with varying pore sizes. Results reveal microporous COFs demonstrate superior stability compared to mesoporous ones, despite lower water uptake. Mesoporous keto‐enamine‐linked COFs show enhanced stability due to intralayer hydrogen bonds, confirmed by simulations and
Wei Zhao, He Li, Bui Duc Thuan, Weidong Chen, Qiang Zhu, Mounib Bahri, Boyu Li, Kexin Yu, Chengjun Kang, Ting Chen, Zekun Wang, Nigel D. Browning, Kian Jon Chua, Dan Zhao   +13 more
wiley   +1 more source