Results 181 to 190 of about 15,459,849 (275)

Evidence for multi-Li⁺ clustering in lithium-ion battery electrolytes. [PDF]

Nature
Stevenson JM, Agarwal G, Debnath S, Goldsmith ZK, Mondal M, Svirinovsky-Arbeli A, Yeu IW, Metlay AS, Kwon Y, Bhai L, Guha RD, Keeler EG, Weber JL, Steingart DA, Marbella LE, Urban A, Jacobson LD, Halls MD, Friesner RA.   +18 more
europepmc   +1 more source

Graphene Materials for Sustainable Energy Applications: A Contemporary Perspective

Carbon Energy, EarlyView.
ABSTRACT Graphene has garnered significant attention as a promising material with great potential for contributing to sustainable energy initiatives, such as RE100 (100% renewable energy initiative) and CF100 (100% carbon‐free initiative). This review aims to explore the potential of graphene for advancing renewable energy applications by highlighting
Niraj Kumar, Seul‐Yi Lee, Roop L. Mahajan, Soo‐Jin Park   +3 more
wiley   +1 more source

On-the-Fly Machine-Learned Force Fields for High-Fidelity Polymer Glass Transition Simulations. [PDF]

J Chem Inf Model
Srivastava A, Agarwal S, Shukla S, Sahu H, Ramprasad R.   +4 more
europepmc   +1 more source

Engineering Halide Perovskites With Chalcogen‐Based Compounds: Insights Into Stability, Interfaces, and Device Integration

Carbon Energy, EarlyView.
Chalcogen‐based compounds are explored as versatile tools to enhance the stability and performance of halide perovskites. Their roles in defect passivation, ion migration suppression, and interface engineering are analyzed, along with impacts on device efficiency.
Atanu Jana, Deblina Das, Sourav Mal, Tarak Nath Mandal, Sangeun Cho   +4 more
wiley   +1 more source

Assessing Constrained Nuclear-Electronic Orbital Theory for the Floppy CH5+ Ion: Geometry-Dependent Zero-Point Effects on Structure, Hydrogen Rearrangement Dynamics, and Simulated IR Spectra. [PDF]

J Phys Chem A
Wang Y, Chen Z, Zhang Y, Sibert EL, Yang Y.   +4 more
europepmc   +1 more source

Rich‐Electronic Interface Promoting Hydrogen‐Bond Reversible Formation for Ultra‐Stable and Energy‐Efficient Catalytic CO2 Capture

Carbon Energy, EarlyView.
Bridging micro–macro scales, a biomass‐derived Ni@C interface creates electron‐rich sites and hydrogen‐bond proton‐relay pathways, tuning interfacial charge and reversible hydrogen bond to enhance carbon capture capacity. Verified by in situ spectroscopy, multi‐scale simulations, and long‐term industrial testing, this system enables low‐temperature and
Yuetong Zhao, Kun Zhao, Canyu Hu, Xinyu Guo, Pengyu Du, Dong Xu, Weiping Zhang, Liqiang Qi, Pan Zhang, Chenghua Sun, Bingyuan Zeng, Liwen Li, Shuming Du, Lemeng Wang, Dong Fu   +14 more
wiley   +1 more source

Crystal Phase Engineering of Transition‐Metal Dichalcogenides: Pathways to Superior Electrochemical Storage in Lithium–Sulfur Batteries

Carbon Energy, EarlyView.
Crystal phase engineering of TMDs enables enhanced adsorption and catalytic conversion of polysulfides, boosting LSB performance. ABSTRACT Transition‐metal dichalcogenides (TMDs), with their layered structure, high specific surface area, and diverse phase transition properties, offer significant opportunities to tackle the challenges facing lithium ...
Qi Shao, Bo Jiang, Lei Zhang, Xin Wang, Wenxuan Liu, Bin Su, Haihong Wen, Xiaodong Shao, Lutong Shan, Fangyan Liu, Wenwu Li, Wei Ji   +11 more
wiley   +1 more source

Multiscale Analysis of Amine‐Containing CO2 Capture Membrane via Dissipative Particle Dynamics Simulations Using Ab Initio Elongation Method‐Based Parameters

Carbon Energy, EarlyView.
Elongation (ELG) method for calculating the electronic structures of aperiodic polymers was combined with dissipative particle dynamics (DPD) simulation to perform more reliable simulations using quantum chemistry (QC)‐based parameters. The method was employed to analyze phase separation in an amine‐containing CO2 capture membrane, and the results ...
Yuuichi Orimoto, Yuriko Aoki
wiley   +1 more source