Structural investigations on two typical lithium germanate melts by in situ Raman spectroscopy and density functional theory calculations

CrystEngComm ◽  
2020 ◽  
Vol 22 (4) ◽  
pp. 701-707
Author(s):  
Songming Wan ◽  
Shujie Zhang ◽  
Xiaoye Gong ◽  
Yu Zeng ◽  
Shengjie Jiang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Density Functional ◽  
Structural Changes ◽  
Density Functional Theory Calculations ◽  
In Situ Raman Spectroscopy ◽  
Functional Theory ◽  
Structural Investigations ◽  
Melting Temperatures

In situ Raman spectroscopy, together with density functional theory calculations, was used to monitor the structural changes of polycrystalline Li4GeO4 and Li6Ge2O7 from room temperature to their melting temperatures.

scholarly journals Identification of Active Surface Species in Molten Carbonates Using in situ Raman Spectroscopy

2021 ◽  
Vol 9 ◽  
Author(s):  
Peng Zhang ◽  
Tao Wu ◽  
Kevin Huang
Keyword(s):  
Raman Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Active Surface ◽  
Active Species ◽  
Surface Species ◽  
In Situ Raman Spectroscopy ◽  
Functional Theory ◽  
Temperature Time

Here we report the results of a study on active surface species of a pristine and modified (Li-Na)2CO3 eutectic using in situ Raman spectroscopy technique. The effects of gas compositions, temperature, time, and alkaline earth have been systematically studied. The species of CO42–, HCO4–, and C2O52– are identified as the three major active species on the surface of (Li-Na)2CO3 eutectic by a combined Raman spectroscopy and theoretical density functional theory calculations. The results further reveal that CO42–, HCO4–, and C2O52– are preferably formed in the presence of O2, H2O, and high CO2 concentration. With the addition of Ba to the pristine (Li-Na)2CO3 eutectic, the Raman CO42–/HCO4– shifts become more pronounced.

In Situ Exsolved Au Nanoparticles from Perovskite Oxide for Efficient Epoxidation of Styrene

2021 ◽  
Author(s):  
Yang Gao ◽  
Xing Chen ◽  
Shuqi Hu ◽  
Shiguo Zhang
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Analysis ◽  
Density Functional ◽  
Au Nanoparticles ◽  
Oxide Catalyst ◽  
Density Functional Theory Calculations ◽  
Average Diameter ◽  
Perovskite Oxide ◽  
Functional Theory

Au-doped SrTiO3 perovskite oxide catalyst (Sr0.995Au0.005TiO3-δ) has been designed and synthesized based on thermodynamic analysis and density functional theory calculations. During reduction, Au nanoparticles with an average diameter of 2...

scholarly journals Investigation of the cis–trans structures and isomerization of oligoprolines by using Raman spectroscopy and density functional theory calculations: solute–solvent interactions and effects of terminal positively charged amino acid residues

RSC Advances ◽  
2020 ◽  
Vol 10 (57) ◽  
pp. 34493-34500
Author(s):  
Mei-Chun Huang ◽  
Wei-Hao Chen ◽  
Chen-Wei Huang ◽  
Kuei-Yen Huang ◽  
Jia-Cherng Horng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Density Functional Theory Calculations ◽  
State Density ◽  
Amino Acid Residues ◽  
Functional Theory ◽  
Solvent Interactions ◽  
Positively Charged

The low-wavenumber Raman spectra in combination with theoretical calculations via solid-state density functional theory (DFT)-D3 are displayed. The vibrational structures and interaction with solvent of poly-l-proline and the oligoproline P12 series are identified.

Investigation of Structural Evolution of Li1.1V3O8 by In Situ X-ray Diffraction and Density Functional Theory Calculations

2017 ◽  
Vol 29 (5) ◽  
pp. 2364-2373 ◽  
Author(s):  
Qing Zhang ◽  
Alexander B. Brady ◽  
Christopher J. Pelliccione ◽  
David C. Bock ◽  
Andrea M. Bruck ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structural Evolution ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray
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