Results 101 to 110 of about 31,813 (297)

Multi‐Li+ Coordination for Superior Room‐Temperature Ionic Conductivity in PEO Solid Electrolytes

Advanced Materials, EarlyView.
A phosphonate‐functionalized polycarboxylate ether (P‐PCE) is introduced into PEO electrolytes to induce multi‐Li+ ions coordination, which effectively dissociates lithium salts, liberates Li+ from the strong chelation by PEO chains, and promotes fast Li+ hopping between adjacent coordination sites. Simultaneously, this design establishes dynamic, high‐
Hengming Yan, Bowen Zhang, Xuefan Liu, Lu Wang, Cunlong Hu, Anran Sheng, Congcong Zhang, Linglong Kong, Zhenzhen Wu, Yulin Zhong, Sheng Liu, Shanqing Zhang   +11 more
wiley   +1 more source

A Family of Sodium Solid‐State Electrolytes Based on the NaGaxAl1‐xCl4 Solid Solution

Advanced Materials Interfaces, EarlyView.
ABSTRACT Sodium‐based metal chloride solid electrolytes are promising for sodium solid‐state batteries due to their excellent oxidation stability, which, as shown for Li halides, can coexist with high ionic conductivity. To explore cationic substitution effects, we synthesized NaGaxAl1‐xCl4 (0 ≤ x ≤ 1) via ball milling and investigated structural and ...
Hao Guo, Matteo Bianchini
wiley   +1 more source

MODELOS E ELETRONEGATIVIDADE: UMA PROPOSTA DE SEQUÊNCIA DIDÁTICA PARA O ENSINO DE QUÍMICA

Química Nova
Electronegativity is a useful chemical bonding property related to determining the polarity of molecules and formation of partial charges. In the 1930s, Linus Pauling studied the differences between theoretical and experimental binding energy values when
Joana Souza Oliveira Galavotti, Luís Felipe Bricks Bim, Marco Aurélio Cebim   +2 more
doaj   +1 more source

The importance of the external potential on group electronegativity.

, 2005
The electronegativity of groups placed in a molecular environment is obtained using CCSD calculations of the electron affinity and ionization energy. A point charge model is used as an approximation of the molecular environment.
Geerlings, Paul, Daniel Peeters, Tom Leyssens, Leyssens, Tom, Peeters, Daniel, Paul Geerlings   +5 more
core   +1 more source

Defect‐Driven Charge Separation in Ba‐Doped SrTiO3: Correlating Photoelectrochemical Performance With Dye‐Selective Photocatalysis

Advanced Materials Interfaces, EarlyView.
Ba‐doped SrTiO3 perovskites establish a direct correlation between photoelectrochemical activity and photocatalytic performance. Optimized Ba0.5Sr0.5TiO3 exhibits enhanced charge separation, photocurrent generation, and visible‐light‐driven dye degradation through defect‐induced oxygen vacancies and lattice distortion.
Sagar A. Nikam, Somnath Ladhane, Vikas P. Mhaske, Gotan H. Jain, Sandesh R. Jadkar, Shashikant P. Patole, Ganesh E. Patil   +6 more
wiley   +1 more source

Cellulose Surface Modification Effects on Equilibrium and Non‐Equilibrium Wetting by Water

Advanced Materials Interfaces, EarlyView.
Molecular dynamics simulations of nanometer‐sized water droplets spreading on cellulose substrates show strong effects from surface chemistry on both equilibrium contact angles and spreading dynamics. ABSTRACT Chemical modification is an important route to tuning interactions between nanocellulose and its surrounding media. Specifically, it affects the
Jakob Wohlert, Lars Berglund
wiley   +1 more source

Principle of electronegativity. State-of-the art

, 2020
Modern views on atomic and group electronegativity are classified. Trends in the electronegativity concept development are analysed. Special attention is paid to the latest approaches to the electronegativity determination such as concept of an «orbital»
Zueva E., Galkin V., Cherkasov A., Cherkasov R.   +3 more
core  

Enhancing the Thermoelectric Power Factor with Highly Mismatched Isoelectronic Doping

, 2009
We investigate the effect of O impurities on the thermoelectric properties of ZnSe from a combination of first-principles and analytic calculations. It is demonstrated that dilute amounts of O impurities introduce peaks in the density of states (DOS ...
Lee, Joo-Hyoung, Grossman, Jeffrey C., Wu, Junqiao, Jeffrey C. Grossman, Junqiao Wu, Joo-Hyoung Lee   +5 more
core   +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

Molecular orbital electronegativity

, 1981
The molecular orbital electronegativities of a representative set of free radicals of Be, BC, N and O have been calculated for the first time using the transition operator method within the semi-empirical CNDO LCAO MO theory.
K.D. Sen, Sen, K. D., Böhm, M. C., Schmidt, P. C., P.C. Schmidt, M.C. Böhm   +5 more
core   +1 more source