A first principles investigation of the NO oxidation mechanism on Pt/γ-Al2O3

RSC Advances ◽  
2016 ◽  
Vol 6 (105) ◽  
pp. 102914-102923 ◽  
Author(s):  
Hongwei Gao
Keyword(s):  
Catalytic Activity ◽  
First Principles ◽  
Oxidation Mechanism ◽  
No Oxidation ◽  
Catalytic Process ◽  
First Principle ◽  
First Principle Calculations

We report first principle calculations about the NO oxidation mechanism on Ptn/γ-Al2O3(110) with an aim to improve the understanding of the catalytic activity and the catalytic process.

scholarly journals The thermal stability of FAPbBr3 nanocrystals from temperature-dependent photoluminescence and first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 44373-44381
Author(s):  
Xiaozhe Wang ◽  
Qi Wang ◽  
Zhijun Chai ◽  
Wenzhi Wu
Keyword(s):  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
Temperature Dependent ◽  
Time Resolved ◽  
First Principle Calculations ◽  
Steady State Time ◽  
Time Resolved Photoluminescence ◽  
Thermal Stability Of ◽  
Temperature Dependent Photoluminescence

The thermal properties of FAPbBr3 perovskite nanocrystals (PNCs) is investigated by use of temperature-dependent steady-state/time-resolved photoluminescence and first-principle calculations.

Accelerated materials design of Na0.5Bi0.5TiO3 oxygen ionic conductors based on first principles calculations

2015 ◽  
Vol 17 (27) ◽  
pp. 18035-18044 ◽  
Author(s):  
Xingfeng He ◽  
Yifei Mo
Keyword(s):  
First Principles ◽  
Materials Design ◽  
First Principle ◽  
First Principles Calculations ◽  
Ionic Conductors ◽  
First Principle Calculations

First principle calculations are performed to accelerate the design of new oxygen ionic conductors.

Intrinsic Brittlement of Mo3Si by First-Principle Calculations

2013 ◽  
Vol 747-748 ◽  
pp. 63-68 ◽  
Author(s):  
Lai Qi Zhang ◽  
Wei Du ◽  
Meng Wang ◽  
Yong Ming Hou ◽  
Xiao Dong Ni ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Formation Energy ◽  
Covalent Bonding ◽  
First Principle ◽  
Nearest Neighbour ◽  
Experiment Data ◽  
First Principle Calculations ◽  
Strong Covalent Bonding ◽  
Good Agreement

First-principles method has been used to study the intrinsic brittlement of Mo3Si. The crystal constants, formation energy, cohesive energy, electronic structure, elastic constants of Mo3Si were calculated. The results were in good agreement with experiment data. Electronic structures showed that the strong covalent bonding between the nearest neighbour Mo atoms, which arrange perpendicularly each other, leads to embrittlement of Mo3Si.

scholarly journals SiGe Epitaxial Films with Dislocations for the Switchable Memory: the Accurate First-Principle Calculations

2019 ◽  
Vol 20 (3) ◽  
pp. 247-256
Author(s):  
R.M. Balabai ◽  
D.V. Zalevskyi
Keyword(s):  
Cross Sections ◽  
First Principles ◽  
Random Access ◽  
Resistive Random Access Memory ◽  
Epitaxial Films ◽  
First Principle ◽  
Electronic Subsystem ◽  
Access Memory ◽  
First Principle Calculations ◽  
Valence Electrons

The methods of the theory of the functional of electron density and pseudopotential from the first principles btained the characteristics of an electronic subsystem of the RRAM (Resistive Random Access Memory) layer constructed on the basis of epitaxial films Si0.9Ge0.1 with dislocations and embedded in them silver atoms. The spatial distributions of the density of valence electrons and their cross sections within the cell, the distribution of the density of electronic states, and electric charges in the vicinity of the silicon atoms in different atomic environments are calculated. It is investigated how changes in the electronic subsystem of investigated objects influence the change of their properties from non-conducting to conducting ones. 

FIRST-PRINCIPLES INVESTIGATION INTO FERROMAGNETISM IN C-DOPED ZINC OXIDE CLUSTERS (ZnO)n; N = 1 – 12

2011 ◽  
Vol 10 (04n05) ◽  
pp. 577-580 ◽  
Author(s):  
HITESH SHARMA ◽  
RANBER SINGH
Keyword(s):  
Zinc Oxide ◽  
Total Energy ◽  
Magnetic Moment ◽  
First Principles ◽  
First Principle ◽  
Average Magnetic Moment ◽  
First Principle Calculations ◽  
Carbon Impurities ◽  
Doped Zno ◽  
Zno Clusters

We report the first-principle calculations of ferromagnetism in C -doped ZnO clusters. The carbon impurities in ZnO clusters are doped at substitutional O or Zn sites and at interstitial sites and the total energy calculations suggest C at O site is more stable than that at Zn site. The substitutional C impurity is found more favorable than interstitial C impurity in these clusters. The ZnC region is mainly responsible for the observed ferromagnetism in ZnO:C systems. The average magnetic moment of Zn n O n–m C m clusters is found to be 2 μB/ C for n, m < 7. For n, m > 6 the magnetic moment decreases below 2 μB/ C . The magnetic moment in ( ZnO )n C i; i = 1 – 2 is found to be 0.1–2.0 μB/ C . The combination of substitutional and interstitial C impurities in ZnO clusters leads to magnetic moment of 0.4–1.0 μB/ C .

Phase Transformations of Anatase TiO2 on Cation Intercalation from First Principles Simulation.

2002 ◽  
Vol 731 ◽  
Author(s):  
Marina V. Koudriachova ◽  
Nicholas M. Harrison ◽  
Simon W. de Leeuw
Keyword(s):  
Phase Transformations ◽  
Unconstrained Optimization ◽  
Phase Stability ◽  
First Principles ◽  
Cell Shape ◽  
Degrees Of Freedom ◽  
Anatase Tio2 ◽  
First Principle ◽  
First Principle Calculations ◽  
Internal Degrees Of Freedom

AbstractThe phase transformations of anatase on Li-, H- and Na- intercalation are analyzed, for a variety of different insertion concentrations, using first principle calculations. Predicted structures are based on symmetry unconstrained optimization of all internal degrees of freedom and the unit cell shape and volume. The maximum insertion concentrations are determined, the phase stability of the predicted structures examined and the mechanism of the phase transformations discussed.

First-principle calculations of the structure and elastic properties of GaAs under pressure

2009 ◽  
Vol 87 (2) ◽  
pp. 153-159 ◽  
Author(s):  
Hong-Ling Cui ◽  
Fen Luo ◽  
Xiang-Rong Chen ◽  
Guang-Fu Ji
Keyword(s):  
First Principles ◽  
Density Functional ◽  
First Principle ◽  
Pressure Derivative ◽  
Functional Theory ◽  
Plane Wave Method ◽  
First Principle Calculations ◽  
Zinc Blende ◽  
Debye Temperatures ◽  
Theoretical Results

A first-principles plane-wave method with the ultrasoft pseudopotential scheme in the framework of density functional theory is performed to calculate the lattice parameters, the bulk modulus B0 and its pressure derivative B0' of the zinc-blende GaAs (ZB–GaAs), rocksalt GaAs (RS–GaAs), CsCl–GaAs, NiAs–GaAs, and wurtzite GaAs (WZ–GaAs). We also calculate the phase transition pressures between different phases, Debye temperatures, and the anisotropies. Our results are consistent with other theoretical results.

scholarly journals First-Principles Study of ZnIn2Te4 and HgIn2Te4 Defect-Chalcopyrite Semiconductors Under Different Pressures: Electronic, Elastic, And Optical Properties

2021 ◽  
Author(s):  
SATISH CHANDRA ◽  
V. Kumar
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Reasonable Agreement ◽  
Local Density ◽  
Optical Parameters ◽  
First Principle ◽  
Elastic Parameters ◽  
First Principle Calculations ◽  
Chalcopyrite Semiconductors ◽  
First Time

Abstract First-principle calculations of electronic, elastic, and optical properties for ZnIn2Te4 and HgIn2Te4 defect-chalcopyrite semiconductors have been performed using local density approximation (LDA). Computed energy bandgaps are 1.398 eV and 1.101 eV, respectively, for ZnIn2Te4 and HgIn2Te4, which show the indirect bandgaps behavior. Elastic parameters and Debye temperature have also been investigated at 0, 5, 10, 13, and 14 GPa pressures. Calculated results indicate that both semiconductors are covalent in nature at 0 GPa and become ionic afterward. Optical parameters have also been examined under 0, 5, 10, and 13 GPa in the energy span of 0 eV to 15 eV. The calculated values indicate that these semiconductors are mechanically stable up to 13 GPa and become unstable at 14 GPa. The Calculated values of all parameters are compared with the available experimental and reported values at 0 GPa. A reasonable agreement has been obtained between them. The values of these parameters at 5, 10, 13, and 14 GPa pressures are reported for the first time.

scholarly journals Mechanism of enhancing visible-light photocatalytic activity of BiVO4via hybridization of graphene based on a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (8) ◽  
pp. 4395-4401 ◽  
Author(s):  
Yuxuan Chen ◽  
Xinguo Ma ◽  
Di Li ◽  
Huihu Wang ◽  
Chuyun Huang
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Interface Properties ◽  
First Principle ◽  
Dispersion Correction ◽  
First Principle Calculations ◽  
Visible Light Photocatalytic

The interface properties of the hybrid graphene/BiVO4(001) heterojunction were investigated by first-principle calculations incorporating semiempirical dispersion-correction schemes to describe correctly van der Waals interactions.

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