A DFT Based Screening of the Electronic, Structural, Transport, Thermodynamic, and Optical Features of Potassium‐based K2InAsCl6 Double Perovskites for Renewable Energies
Sign Up to like & getrecommendations! Published in 2024 at "Crystal Research and Technology"
DOI: 10.1002/crat.202400184
Abstract: Nowadays, double perovskite materials are playing an exceptional role in the field of optoelectronics, spintronics, and photovoltaics as they exhibit outstanding characteristics. In the present work, a comprehensive examination of the mechanical, electrical, optical, thermal,… read more here.
Keywords: based screening; structural transport; electronic structural; k2inascl6 double ... See more keywords
Geometric and Electronic Structural Engineering of Isolated Ni Single Atoms for a Highly Efficient CO2 Electroreduction.
Sign Up to like & getrecommendations! Published in 2023 at "Small"
DOI: 10.1002/smll.202300049
Abstract: Tuning the coordination environment and geometric structures of single atom catalysts is an effective approach for regulating the reaction mechanism and maximize the catalytic efficiency of single-atom centers. Here, a template-based synthesis strategy is proposed… read more here.
Keywords: electronic structural; single atom; geometric electronic; co2 ... See more keywords
Electronic-Structural Phase Correlations in Oxygen-Deficient Hafnia Nanocrystals.
Sign Up to like & getrecommendations! Published in 2025 at "Small"
DOI: 10.1002/smll.202508888
Abstract: Abstract Layers of HfO2 and (Hf,Zr)O2 crystalline nano‐particles are synthesized via direct liquid injection atomic layer deposition, and a comprehensive set of structural, chemical, and electrical characterizations is employed to elucidate their phase composition and… read more here.
Keywords: spectroscopy; correlations oxygen; phase correlations; electronic structural ... See more keywords
Density functional theoretical studies on electronic structural, optical and oxidation properties of thioxylated peptides
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2157-0
Abstract: Thioxylated peptide bond in simple dipeptides and tripeptides is found to amend the structural, optical and redox properties of the same relying on the position of substitution (N- and C-terminals). The electronic structural investigations show… read more here.
Keywords: structural optical; density functional; functional theoretical; theoretical studies ... See more keywords
Electronic, Structural, and Magnetic Properties of Hole-Doped Iron-Based Superconductors Using First Principle Study
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-019-05290-7
Abstract: Electronic, structural, and magnetic properties of Li 0.5 FeAs, Na 0.5 FeAs, and K 0.5 FeAs were investigated using ab initio method. The crystal structure of undoped compounds, LiFeAs, NaFeAs, and KFeAs, is found to… read more here.
Keywords: doped compounds; structural magnetic; properties hole; hole doped ... See more keywords
Microscopic insight into electronic and structural properties of Cr3+ and Fe3+ impurities in Cs2NaAlF6 via DFT and SPM analyses
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Fluorine Chemistry"
DOI: 10.1016/j.jfluchem.2019.109350
Abstract: Abstract Allowing high transition metal (TM) ions doping concentrations makes the fluoroelpasolite crystals Cs2NaMF6 (M = Al, Ga) quite interesting in various laser applications. In this study, we explored the influence of the dopant ions on the… read more here.
Keywords: structural properties; geometry; cr3 fe3; electronic structural ... See more keywords
Evaluating electronic and structural properties of Au and Cu substituted AgCl electrode for application in surface electromyography
Sign Up to like & getrecommendations! Published in 2021 at "Materialia"
DOI: 10.1016/j.mtla.2021.101170
Abstract: Abstract The material content of electrodes is very much important for improving the signal quality of surface electromyography (sEMG) in various environments, in particular, long-term monitoring. The electronic and structural properties of silver/silver chloride (Ag/AgCl),… read more here.
Keywords: substituted agcl; electronic structural; surface electromyography; structural properties ... See more keywords
The electronic, structural and magnetic properties of Heusler compounds ZrCrCoZ(Z=B, Al, Ga, In): A first-principles study
Sign Up to like & getrecommendations! Published in 2018 at "Solid State Communications"
DOI: 10.1016/j.ssc.2017.11.014
Abstract: Abstract It is predicted that the ZrCrCoZ(Z=B, Al, Ga, In) compounds with LiMnPbSn-type structure are half-metallic ferrimagnets with a large half-metallic gap by the first-principles calculations. The half-metallicity of the ZrCrCoZ(Z=B, Al, Ga, In) compounds… read more here.
Keywords: structural magnetic; magnetic properties; properties heusler; electronic structural ... See more keywords
Electronic Structural Origin of the Catalytic Activity Trend of Transition Metals for Electrochemical Nitrogen Reduction
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b08729
Abstract: As an alternative to the conventional Haber–Bosch process for NH3 synthesis that operates under harsh conditions, an electrochemical process has recently been pursued. Here, using a joint experimen... read more here.
Keywords: structural origin; activity trend; trend transition; electronic structural ... See more keywords
Electronic and Structural Modification of Mn3O4 Nanosheets for Selective and Sustained Seawater Oxidation.
Sign Up to like & getrecommendations! Published in 2022 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.1c24304
Abstract: The accomplishment of seawater electrolysis to produce green hydrogen energy needs an efficient and durable electrocatalyst with high selectivity and corrosion resistance. Here we report a free-standing amorphous nanostructured oxygen evolution reaction (OER) electrocatalyst with… read more here.
Keywords: structural modification; electronic structural; seawater; modification mn3o4 ... See more keywords
Electronic, Structural, and Magnetic Upgrading of Coal-Based Products through Laser Annealing.
Sign Up to like & getrecommendations! Published in 2022 at "ACS nano"
DOI: 10.1021/acsnano.1c07693
Abstract: Most coal-to-product routes require complex thermal treatment to carbonize the raw materials. However, the lack of unified comparison of products made from different kinds of coals downplays the role of initial coal chemistry in high-temperature… read more here.
Keywords: laser annealing; electronic structural; chemistry; coal ... See more keywords