Results 161 to 170 of about 305,413 (295)

Polymer Interface Enables Reversible Quasi‐Solid Sulfur Conversion in Sodium‐Sulfur Batteries

Advanced Functional Materials, EarlyView.
The polymer interface enables a stable quasi‐solid sulfur conversion pathway in room‐temperature Na─S batteries. The coating regulates Na+ transport, stabilizes the cathode–electrolyte interphase, and accommodates mechanical stress, suppressing electrolyte decomposition and sulfur migration, thereby improving reaction uniformity, reducing polarization,
Reza Andaveh, Ying Zhao, Enzhong Jin, Zixin Zhang, Vinicius Martins, Parham Pirayesh, Yi Gan, Yi Yuan, Yijia Wang, Frederick Benjamin Holness, Changhong Cao, Jun Song, Yang Zhao   +12 more
wiley   +1 more source

Mechanistic investigation of ammonium nitrogen adsorption on low-temperature pyrolysis cotton stalk biochar based on DFT calculations. [PDF]

Sci Rep
Li S, Li P, Jia L, Dong X, Chen C, Xu W, Xue Z, Zhou L.   +7 more
europepmc   +1 more source

Dynamic Proton Activity Regulation via Brønsted Bases Enables Durable and High‐Energy‐Density Zn||MnO2 Batteries

Advanced Functional Materials, EarlyView.
Our study demonstrates Brønsted base‐mediated proton transfer for HOAc dissociation regulation in weakly acidic electrolytes, where imidazole achieves optimal dynamic proton equilibrium‐simultaneously stabilizing Zn anodes and enabling efficient Mn2+/MnO2 conversion.
Wenli Xin, Yu Xiong, Cong Liao, Po Lu, Zhe Wang, Jun Fan, Chunyi Zhi, Nan Li   +7 more
wiley   +1 more source

VeloxChem: Large-Scale DFT Calculations of Geometric Derivatives up to Second Order for Simulation of IR Spectra. [PDF]

J Phys Chem A
Andersen JH, Brumboiu IE, Hodecker M, Li X, Norman P, Rinkevicius Z.   +5 more
europepmc   +1 more source

Formation of Quasi‐Decoupling Interface on Li‐Metal Anodes in High Donor Electrolyte

Advanced Functional Materials, EarlyView.
Li‐metal anode (LMA) is stabilized by introducing Li2Te2 as an electrolyte additive for Li‐metal batteries. Upon contact with Li, Li2Te2 spontaneously converts to Li2Te, which electronically isolates Li from dimethyl sulfoxide due to its large bandgap and minimal Bader charge transfer.
Hyerim Kim, Sunggun Lim, Shivam Kansara, Jimin Park, Hyoju Lee, Hyokyeong Kang, Soohyung Park, Chihyun Hwang, Hansu Kim, Jang‐Yeon Hwang   +9 more
wiley   +1 more source

Influence of hydrogen on the cohesion and charge density distribution in bcc iron matrix by DFT calculations. [PDF]

Sci Rep
Liu Y, Qiu F, Qu D.
europepmc   +1 more source

Solvent Co‐Intercalation Enabled Ca Storage in MoS2 for Ca‐Ion Batteries

Advanced Functional Materials, EarlyView.
Regulating electrolyte solvation levels enables otherwise non‐intercalatable Ca2+ ions to reversibly co‐intercalate into molybdenum disulfide (MoS2) as ether‐solvated species. The intercalation reversibility is strongly governed by solvent chain length, as demonstrated using diethylene glycol dimethyl ether (G2) and tetraethylene glycol dimethyl ether (
Yudong Luo, Matthias Golomb, Yupei Han, Pan He, Neubi Xavier, Wanjun Ren, Yi Lu, Matthew Hopper, Henry R. Tinker, Qiong Cai, Yang Xu   +10 more
wiley   +1 more source

Exploring the Mechanism of Ammonium Dinitramide Synthesis through DFT Calculations. [PDF]

ACS Omega
Queiroz LMSV, Fernandes GFS, Silva JRC, Machado FBC, Ferrão LFA.   +4 more
europepmc   +1 more source

Residual‐Lithium‐to‐LiF Conversion Enables a LiF–Fluorinated Carbon Interphase for Reconstruction‐Resistant Ni‐Rich Cathodes

Advanced Functional Materials, EarlyView.
A fluorine‐rich acrylate monomer (PFHEA) was solvent‐free applied to NCM90 and thermally decomposed under Ar to convert residual lithium into LiF and form a pre‐built LiF/fluorinated amorphous carbon (LiF/FC) interphase. The LiF/FC layer suppresses NiO rock‐salt reconstruction and microcrack propagation, lowers interfacial resistance, and improves Li ...
Pangyu Kim, Juyeon Han, Junhyeok Kim, Younghoon Kim, Eunha Seo, Dain Kim, Jeeyoung Yoo   +6 more
wiley   +1 more source

New Insights into the Transition Temperature of Gypsum to Anhydrite Based on DFT Calculations of Thermodynamic Properties. [PDF]

ACS Omega
Cheng H, Hai Q, Ma X, Du Y.
europepmc   +1 more source