First-principles perspective on structural evolution, sequential lithiation and physicochemical properties of tin oxide nanoclusters: Sn3Oz and LixSn3Oz (x = 1-10 and z = 0, 3-7)

2020 ◽  
Vol 24 ◽  
pp. 101026
Author(s):  
Olubunmi Kolawole Akiode ◽  
Palanichamy Murugan ◽  
Abideen Idowu Adeogun ◽  
Gboyega Augustine Adebayo ◽  
Mopelola Abidemi Idowu
Keyword(s):  
Physicochemical Properties ◽  
Tin Oxide ◽  
First Principles ◽  
Structural Evolution

scholarly journals Highly dispersed Pt atoms and clusters on hydroxylated indium tin oxide: A view from first-principles calculations

2021 ◽  
Author(s):  
Simran Kumari ◽  
Philippe Sautet
Keyword(s):  
Heterogeneous Catalysis ◽  
Metal Atom ◽  
Tin Oxide ◽  
Indium Tin Oxide ◽  
First Principles ◽  
Catalytic Performance ◽  
Small Cluster ◽  
Single Atom ◽  
First Principles Calculations ◽  
Highly Dispersed

Supported single-atom and small cluster catalysts have become highly popular in heterogeneous catalysis. These catalysts can maximize the metal atom utilization while still showcasing superior catalytic performance. One of the...

scholarly journals X-Ray Magnetic Dichroism in the Cobalt-Doped Indium Tin Oxide from First Principle Calculations

2013 ◽  
Vol 2013 ◽  
pp. 1-10 ◽  
Author(s):  
V. N. Antonov ◽  
L. V. Bekenov ◽  
L. P. Germash ◽  
N. A. Plotnikov
Keyword(s):  
Tin Oxide ◽  
Indium Tin Oxide ◽  
First Principles ◽  
Diluted Magnetic Semiconductors ◽  
Magnetic Semiconductors ◽  
Magnetic Circular Dichroism ◽  
X Ray ◽  
Magnetic Dichroism ◽  
Diluted Magnetic ◽  
X Ray Absorption

The electronic structure of the Co-doped indium tin oxide (ITO) diluted magnetic semiconductors (DMSs) were investigated theoretically from first principles, using the fully relativistic Dirac linear muffin-tin orbital band structure method. The X-ray absorption spectra (XAS) and X-ray magnetic circular dichroism (XMCD) spectra at the Co L3, In M2, Sn M2, and O K edges were investigated theoretically from first principles. The origin of the XMCD spectra in these compounds was examined. The calculated results are compared with available experimental data.

First principles study on the structural evolution and properties of (MCl)n (n = 1–12, M = Cu, Ag) clusters

RSC Advances ◽  
2016 ◽  
Vol 6 (36) ◽  
pp. 30311-30319 ◽  
Author(s):  
Zhimei Tian ◽  
Longjiu Cheng
Keyword(s):  
First Principles ◽  
Cluster Size ◽  
Structural Evolution ◽  
Binding Energies ◽  
First Principles Study ◽  
Ag Clusters

Energetic gaps (E − Efit) and second differences of binding energies (Δ2E) for (CuCl)n and (AgCl)n clusters as a function of cluster size, n.

Structural evolution of (Au2S)n (n = 1–8) clusters from first principles global optimization

RSC Advances ◽  
2015 ◽  
Vol 5 (77) ◽  
pp. 62543-62550 ◽  
Author(s):  
Yiqun Feng ◽  
Longjiu Cheng
Keyword(s):  
Global Optimization ◽  
First Principles ◽  
Structural Evolution

First principles global optimization reveals the structural evolution and novel geometries of (Au2S)n nanoclusters at n = 1–8.

Structural evolution of (Ti0.5V0.5)+1GeC (n= 1–4) under pressure from first principles

2017 ◽  
Vol 127 ◽  
pp. 251-260 ◽  
Author(s):  
Ze-Jin Yang ◽  
Rong-Feng Linghu ◽  
Qing-He Gao ◽  
Heng-Na Xiong ◽  
Zhi-Jun Xu ◽  
...  
Keyword(s):  
First Principles ◽  
Structural Evolution

scholarly journals Structural Evolution, Redox Mechanism, and Ionic Diffusion in Rhombohedral Na2FeFe(CN)6 for Sodium-Ion Batteries: First-Principles Calculations

2022 ◽  
Author(s):  
Ya-Ping Wang ◽  
B. P. Hou ◽  
Xin-Rui Cao ◽  
Shunqing Wu ◽  
Zi-Zhong Zhu
Keyword(s):  
First Principles ◽  
Rational Design ◽  
Low Cost ◽  
Magnetic Moments ◽  
Three Dimensional ◽  
Structural Evolution ◽  
Sodium Ion ◽  
High Rate ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Abstract Prussian blue analogs (Na2FeFe(CN)6) have been regarded as potential cathode materials for sodium-ion batteries (SIBs) due to their low-cost iron resources and open framework. Herein, the detailed first-principles calculations have been performed to investigate the electrochemical properties of NaxFeFe(CN)6 during Na ion extraction. The material undergoes a phase transition from a dense rhombohedral to open cubic structure upon half-desodiation, which is resulted from competition of the Na−N Coulomb attraction and d−π covalent bonding of Fe−N. The analyses on the density of states, magnetic moments and Bader charges of NaxFeFe(CN)6 reveal that there involve in the successive redox reactions of high-spin Fe2+/Fe3+ and low-spin Fe2+/Fe3+ couples during desodiation. Moreover, the facile three-dimensional diffusion channels for Na+ ions exhibit low diffusion barriers of 0.4 eV ~ 0.44 eV, which ensures a rapid Na+ transport in the NaxFeFe(CN)6 framework, contributing to high rate performance of the battery. This study gives a deeper understanding of the electrochemical mechanisms of NaxFeFe(CN)6 during Na+ extraction, which is beneficial for the rational design of superior PBA cathodes for SIBs.

Investigation on the Crystal Structures of Hematite Pigments at Different Sintering Temperatures

2021 ◽  
Vol 874 ◽  
pp. 20-27
Author(s):  
Ismunandar ◽  
Nadya Nurdini ◽  
Moh Mualliful Ilmi ◽  
Evi Maryanti ◽  
Grandprix Thomryes Marth Kadja
Keyword(s):  
Physicochemical Properties ◽  
Crystallite Size ◽  
Sintering Temperature ◽  
Rock Art ◽  
Structural Evolution ◽  
Precipitation Method ◽  
X Ray Diffraction ◽  
Color Changes ◽  
Heating Treatment ◽  
Oxide Phases

Hematite is one of the most stable oxide phases and has been used as a rock-art pigment material in the prehistoric era. Hematite in the form of ochre has been widely used in rock art, burial rites, cosmetics, and decorations on pottery surfaces. Hematite has several hues, ranging from red to black. The variety of hues might arise due to the differences in physicochemical properties of hematite such as crystallinity, crystallite size, morphology, and electronic structure. The differences in physicochemical properties in hematite pigments might be originated from the differences in the pretreatment technique used before application. Herein, we have conducted a thorough study to investigate the evolution of the crystal structure of hematite under various temperatures. We aim to determine the temperature needed to change the hematite color and uncover the transformation of crystallographic properties as a function of sintering temperature. The hematite was synthesized using the precipitation method with Fe (NO3)3.6H2O as a precursor and ammonia (NH4OH) solution as a precipitating agent. The study of the hematite structural evolution was carried out by varying the sintering temperatures from 600 to 900 °C and analyzing the products after sintered using X-ray diffraction technique. The results showed that hematite hue was gradually darkened as the sintering temperature increased as a consequence of higher crystallinity and larger crystallite size of hematite crystal. This study confirms that the origin of color changes in hematite is due to the heating treatment of hematite material.

Sign in / Sign up

Export Citation Format

Share Document