Results 81 to 90 of about 1,488 (236)

Sulfide‐Based Electrolytes for All‐Solid‐State Sodium Batteries

Advanced Energy Materials, EarlyView.
This review covers the structural features and synthesis strategies of sulfide‐based solid electrolytes, as well as critical challenges related to conductivity, interfacial and moisture stability, and scaling‐up for practical application in Sodium‐based All Solid‐State Batteries.
Han Yang, Luca Weckelmann, Baolin Wu, Chih‐Long Tsai, Luc Raijmakers, Rüdiger‐A. Eichel, Anna Windmüller   +6 more
wiley   +1 more source

First-principles investigation of structural, electronic, optical, and thermoelectric properties of Li2X (X = Te, Se, S) chalcogenides for energy and optoelectronic applications

Results in Physics
The structural, electronic, optical, elastic, and thermoelectric properties of Li2X (X = S, Se, Te) chalcogenides were systematically investigated using density functional theory.
Muhammad Uzair, Rajwali Khan, Ayesha Nawab, Asim Sajjad, Sohail Mumtaz, Nourreddine Sfina, Vineet Tirth, Ali Algahtani, M.D. Alshahrani, Salma Alshehri, Mudasser Husain, Nasir Rahman   +11 more
doaj   +1 more source

Deep Learning–Based Extraction of Promising Material Groups and Common Features from High‐Dimensional Data: A Case of Optical Spectra of Inorganic Crystals

Advanced Intelligent Discovery, EarlyView.
We report a novel interpretation method for deep learning models based on feature extraction and clustering. Applying this method to an atomistic line graph neural network (ALIGNN) model trained on optical absorption spectra of 2,681 inorganic compounds obtained from first‐principles calculations, we successfully identify key factors underlying ...
Akira Takahashi, Yu Kumagai, Arata Takamatsu, Fumiyasu Oba   +3 more
wiley   +1 more source

Unraveling the secrets of molecular and electronic structures of [Fe(CO)4(GeX)]: A DFT study

Chemical Physics Impact
The axial, as well as the equatorial forms of [Fe(CO)4(GeX); where X represents chalcogens], were examined using DFT quantum simulations with the B3LYP level of theory.
Selvaraj Immanuel, Arivalagan Abimathi, S. Manivarman, Rajendran Rajaram, Chinnappan Adaikalaraj, Francisxavier Paularokiadoss, Thayalaraj Christopher Jeyakumar   +6 more
doaj   +1 more source

Anion Transport with Chalcogen Bonds

Journal of the American Chemical Society, 2016
In this report, we introduce synthetic anion transporters that operate with chalcogen bonds. Electron-deficient dithieno[3,2-b;2',3'-d]thiophenes (DTTs) are identified as ideal to bind anions in the focal point of the σ holes on the cofacial endocyclic sulfur atoms.
Benz S, Macchione M, Verolet Q, Mareda J, Sakai N, Matile S   +5 more
openaire   +3 more sources

Chalcogen passivation: an in-situ method to manipulate the morphology and electrical property of GaAs nanowires

Scientific Reports, 2018
Recently, owing to the large surface-area-to-volume ratio of nanowires (NWs), manipulation of their surface states becomes technologically important and being investigated for various applications.
Zai-xing Yang, Yanxue Yin, Jiamin Sun, Luozhen Bian, Ning Han, Ziyao Zhou, Lei Shu, Fengyun Wang, Yunfa Chen, Aimin Song, Johnny C. Ho   +10 more
doaj   +1 more source

Taming a Blue Gas—Structure and Chemistry of Hexafluorothioacetone

Angewandte Chemie International Edition, EarlyView.
Hexafluorothioacetone (1), a blue gas at r.t., was synthesized by flash vacuum pyrolysis of its cyclic dimer at 660°C. We discuss fundamental properties of elusive 1, including single‐crystal structure and nuclear magnetic resonance spectroscopy, despite its tendency to dimerize even at –74°C.
Hennes Günther, Antti J. Karttunen, Xiulan Xie, Frank Tambornino   +3 more
wiley   +1 more source

Catalytic Sulfur‐Atom Transfer Enabled by a Bis(disulfide) Titanium Complex

Angewandte Chemie International Edition, EarlyView.
Multi‐electron transformations with titanium are underexplored due to limited access to low‐valent precursors. The four‐electron activation of elemental sulfur by a Ti(IV) complex yields a rare titanium bis(disulfide) complex, enabling the efficient catalytic synthesis of isothiocyanates from isonitriles under mild conditions.
Sebastian Samir Cremer, Peter Coburger, Corinna Czernetzki, Gabriele Hierlmeier   +3 more
wiley   +1 more source

Superiority of CuSe as a non-nobel electrocatalyst among copper chalcogens for overall water splitting reactions

Energy Nexus
Among the transition metals copper is one of the cheapest earth- abandoned elements which can enhance electrocatalytic activity. The Cu-based catalysts are superior for catalytic performance and stability in alkaline media for oxygen evolution reaction ...
Mousumi Mondal, Sabyasachi Maity, Anirban Ghosh, Sujit Kumar Ghosh, Swapan Kumar Bhattacharya   +4 more
doaj   +1 more source

The roles of side chains in Y6‐series non‐fullerene acceptors for high‐performance organic solar cells

Bulletin of the Korean Chemical Society, EarlyView.
The development of organic solar cells (OSCs) has been driven by structural modifications of Y6‐series non‐fullerene acceptors. In particular, side‐chain engineering regulates solubility, molecular packing, and energy levels, enabling efficiencies to increase from 15.7% to over 20%.
Peddaboodi Gopikrishna, Bomi Kim, Jongnam Park, BongSoo Kim   +3 more
wiley   +1 more source