scholarly journals Surface reduction properties of ceria–zirconia solid solutions: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 4664-4671
Author(s):  
Xuesong Cao ◽  
Chenxi Zhang ◽  
Zehua Wang ◽  
Wen Liu ◽  
Xiaomin Sun
Keyword(s):  
Co Oxidation ◽  
Solid Solutions ◽  
First Principles ◽  
Activation Energies ◽  
Lattice Oxygen ◽  
Surface Reduction ◽  
First Principles Study

Activation energies for CO oxidation by lattice oxygen on Ce1−xZrxO2 (x = 0.125, 0.250, 0.375, 0.500, 0.625, 0.750, 0.875) (110) surfaces.

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

scholarly journals First-principles study of (Ba,Ca)TiO3 and Ba(Ti,Zr)O3 solid solutions

2018 ◽  
Vol 97 (17) ◽  
Author(s):  
Danila Amoroso ◽  
Andrés Cano ◽  
Philippe Ghosez
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
First Principles Study

First-principles study of structural properties and morphotropic phase boundaries of Ag1-xKxNbO3 solid solutions

2018 ◽  
Vol 535 (1) ◽  
pp. 161-170
Author(s):  
Sittichain Pramchu ◽  
Atchara Punya Jaroenjittichai ◽  
Yongyut Laosiritaworn
Keyword(s):  
Structural Properties ◽  
Solid Solutions ◽  
First Principles ◽  
Phase Boundaries ◽  
First Principles Study

scholarly journals First-principles study of thermoelectric properties of Mg2Si–Mg2Pb semiconductor materials

RSC Advances ◽  
2018 ◽  
Vol 8 (31) ◽  
pp. 17168-17175 ◽  
Author(s):  
Tao Fan ◽  
Congwei Xie ◽  
Shiyao Wang ◽  
Artem R. Oganov ◽  
Laifei Cheng
Keyword(s):  
Thermoelectric Properties ◽  
Solid Solutions ◽  
First Principles ◽  
Figure Of Merit ◽  
Semiconductor Materials ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure ◽  
First Principles Study

Thermoelectric figure of merit of Mg2Si1−xPbx solid solutions as a function of temperature.

The tunable effect of nitrogen and boron dopants on a single walled carbon nanotube support on the catalytic properties of a single gold atom catalyst: a first principles study of CO oxidation

2017 ◽  
Vol 5 (32) ◽  
pp. 16653-16662 ◽  
Author(s):  
Sajjad Ali ◽  
Tianfu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotube ◽  
Co Oxidation ◽  
First Principles ◽  
Catalytic Properties ◽  
Gold Atom ◽  
Catalytic Performance ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
First Principles Study ◽  
Practical Strategy

Doping of supports is a practical strategy to tune the catalytic performance of a single Au atom in CO oxidation.

Synthesis and first-principles study of structural, electronic and optical properties of tetragonal hybrid halobismuthathes [Py2(XK)]2[Bi2Br10−xIx]

2021 ◽  
Author(s):  
Vitalii Yu. Kotov ◽  
Pert A. Buikin ◽  
Andrey B. Ilyukhin ◽  
Alexander A. Korlyukov ◽  
Pavel V. Dorovatovskii
Keyword(s):  
Optical Properties ◽  
Solid Solutions ◽  
First Principles ◽  
Electronic And Optical Properties ◽  
First Principles Study

Tuning the optical properties of solid solutions by variation of the halogen composition.

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