Persona of Transition Metal Ions in Solids: A Statistical Learning on Local Structures of Transition Metal Oxides
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Science"
DOI: 10.1002/advs.202202756
Abstract: The local structure of a transition metal (TM) ion is a function of cation elements and valence states. More than that, in this work, by employing a trove of first‐principles data of TM oxides, the… read more here.
Keywords: persona transition; transition metal; cation; local structures ... See more keywords
Pair interaction energies and local structures of titanium and nickel atom-pairs in β-Sn type silicon
Sign Up to like & getrecommendations! Published in 2018 at "Intermetallics"
DOI: 10.1016/j.intermet.2018.03.009
Abstract: Abstract Pair interaction energies (PIEs) of Ti-Ti, Ti-Ni and Ni-Ni pairs and optimized local structures around these pairs in β-Sn type Si are studied by first principles calculation to elucidate typical local structures of transition-metal… read more here.
Keywords: local structures; pair interaction; pairs type; interaction energies ... See more keywords
Survey of electronic properties and local structures around Fe in selected multinary chalcogenides
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2018.12.167
Abstract: Abstract Paper presents detailed studies of local and electronic structure around Fe in Cd0.97Fe0.03Te, Cd0.98Fe0.02Te0.97Se0.03 and Cd0.99Fe0.01Te0.91S0.09 multinary chalcogenides by means of X–ray absorption fine structure (XAFS), X–ray magnetic circular dichroism (XMCD) and electron paramagnetic… read more here.
Keywords: survey electronic; multinary chalcogenides; local structures; electronic properties ... See more keywords
Theoretical study of the local structures and the EPR parameters for RLNKB glasses with VO 2+ and Cu 2+ dopants
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2017.10.012
Abstract: Abstract The electron paramagnetic resonance (EPR) parameters and local structures for impurities VO2+ and Cu2+ in RO-Li2O-Na2O-K2O-B2O3 (RLNKB; R = Zn, Mg, Sr and Ba) glasses are theoretically investigated by using the perturbation formulas of the EPR… read more here.
Keywords: local structures; theoretical study; study local; epr parameters ... See more keywords
An investigation of local structures for 3d3, 3d5 and 3d7 ions doing in the layered LiCoO2 cathode materials
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2020.109800
Abstract: Abstract Doping transition metal ions in LiCoO2 batteries has been proved an efficient method to improve the electrochemical properties in experiment, which is deeply related with the distorted local structure of impurities ions. According to… read more here.
Keywords: local structures; structures 3d3; transition metal; structure ... See more keywords
Probing Local Structures and Disorder in Graphitic Carbon Nitrides
Sign Up to like & getrecommendations! Published in 2019 at "Microscopy and Microanalysis"
DOI: 10.1017/s1431927619009188
Abstract: Graphitic carbon nitrides (g-CNxHys) have emerged as promising candidates for driving photocatalytic H2 evolution under visible light, CO2 reduction, and other renewable energy applications owing to their native high surface area, bandgap in the visible… read more here.
Keywords: microscopy; probing local; local structures; carbon nitrides ... See more keywords
Transition of Cationic Local Structures in Mg1-xNixAl2O4
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c08349
Abstract: In this study, cationic local structures in the series of MgAl2O4–NiAl2O4 solid solutions (Mg1-xNixAl2O4) were examined using Mg, Al, and Ni K-edge X-ray absorption near-edge structure (XANES). The... read more here.
Keywords: transition cationic; local structures; cationic local; structures mg1 ... See more keywords
Atomic-Level Imaging of Zeolite Local Structures Using Electron Ptychography.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c12673
Abstract: Zeolites are among the most important heterogeneous catalysts, widely employed in separation reaction, fine chemical production, and petroleum refining. Through rational design of the frameworks, zeolites with versatile functions can be synthesized. Local imaging of… read more here.
Keywords: imaging zeolite; electron ptychography; framework; atomic level ... See more keywords
Direct evidence in the scattering function for the coexistence of two types of local structures in liquid water.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.9b11211
Abstract: Water is the essential liquid on earth since it not only plays vital roles in living systems but also has a significant impact on our daily life from various industrial applications to earth's climate system.… read more here.
Keywords: local structures; coexistence two; water; peak ... See more keywords
Local structures around the substituted elements in mixed layered oxides
Sign Up to like & getrecommendations! Published in 2017 at "Scientific Reports"
DOI: 10.1038/srep43791
Abstract: The chemical substitution of a transition metal (M) is an effective method to improve the functionality of a material, such as its electrochemical, magnetic, and dielectric properties. The substitution, however, causes local lattice distortion because… read more here.
Keywords: local structures; structures around; around substituted; layered oxides ... See more keywords
Structural analysis based on unsupervised learning: Search for a characteristic low-dimensional space by local structures in atomistic simulations
Sign Up to like & getrecommendations! Published in 2022 at "Physical Review B"
DOI: 10.1103/physrevb.105.075107
Abstract: Owing to the advances in computational techniques and the increase in computational power, atomistic simulations of materials can simulate large systems with higher accuracy. Complex phenomena can be observed in such state-of-the-art atomistic simulations. However,… read more here.
Keywords: dimensional space; structural analysis; local structures; low dimensional ... See more keywords