In-situ studies on the micro-structure evolution of A 2 W 2 O 7 (A = Li, Na, K) during melting by high temperature Raman spectroscopy and density functional theory

2017 ◽  
Vol 185 ◽  
pp. 188-196 ◽  
Author(s):  
Jian Wang ◽  
Jinglin You ◽  
Min Wang ◽  
Liming Lu ◽  
Songming Wan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
High Temperature ◽  
Density Functional ◽  
Structure Evolution ◽  
Micro Structure ◽  
Functional Theory ◽  
In Situ Studies

Structural studies of a Li2O·4B2O3 melt by high-temperature Raman spectroscopy and density functional theory

CrystEngComm ◽  
2017 ◽  
Vol 19 (38) ◽  
pp. 5721-5726 ◽  
Author(s):  
Guimei Zheng ◽  
Yanan Yao ◽  
Shujie Zhang ◽  
Songming Wan ◽  
Jinglin You
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
High Temperature ◽  
Density Functional ◽  
Structural Studies ◽  
Melt Structure ◽  
Functional Theory

High-temperature Raman spectroscopy and density functional theory have been employed to study the Li2O·4B2O3 melt structure; B3O4Ø2 and B3O3Ø3 six-membered rings were found to be the main anion groups present in the melt.

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.

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...

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