scholarly journals Hydrogen Storage, Magnetism and Electrochromism of Silver Doped FAU Zeolite: First-principles Calculations and Molecular Simulations

Polymers ◽  
2019 ◽  
Vol 11 (2) ◽  
pp. 279
Author(s):  
Wei-Feng Sun ◽  
Yu-Xuan Sun ◽  
Shu-Ting Zhang ◽  
Ming-He Chi
Keyword(s):  
Binding Energy ◽  
First Principles ◽  
Molecular Simulations ◽  
Binding Energies ◽  
Repulsive Interaction ◽  
First Principles Calculations ◽  
Visible Absorption ◽  
H2 Adsorption ◽  
Adsorption Sites ◽  
Metropolis Monte Carlo

The complex configuration, H2 adsorption binding energy, magnetic, and optical properties of FAU zeolites with Ag cations loaded by ion exchange in the vacant dielectric cavities were investigated by employing the first-principles calculations with all-electron-relativistic numerical atom-orbitals scheme and the Metropolis Monte Carlo molecular simulations. The visible absorption spectrum peaked at distinct wavelengths arranging from red or green to blue colors when changing the net charge load, due to the produced various redox states of Ag cations exchanging at multiple Li+-substituted sites. The spin population analyses indicate the ferrimagnetic coupling between Al–O–Si framework and Ag cations originates from the major ferromagnetic spin polarization in Ag cation cluster coordinating with sodalite cages, with the net spins appreciably depending on the Ag content and exchange site. The H2 adsorption capacities and binding energies represent significant dependence on the content, location, and electronic property of Ag cations introduced into the FAU zeolites. The evident decrease of H2 adsorption binding energy with increased loading concentration demonstrates repulsive interaction between H2 molecules and heterogeneous adsorption configuration on Ag cations. The adsorption sites of H2 sorted by the binding energy with different adsorption configurations were correlated with exchange sites of Ag cations under different Ag loading to comprehend the H2 adsorption mechanism.

scholarly journals Core electron binding energies of adsorbates on Cu(111) from first-principles calculations

2018 ◽  
Vol 20 (48) ◽  
pp. 30403-30411 ◽  
Author(s):  
J. Matthias Kahk ◽  
Johannes Lischner
Keyword(s):  
Binding Energy ◽  
First Principles ◽  
Binding Energies ◽  
Core Level ◽  
First Principles Calculations ◽  
Core Electron ◽  
Core Level Binding Energy ◽  
Electron Binding Energies ◽  
Electron Binding

C1s and O1s core level binding energy shifts have been calculated for various adsorbates on Cu(111) using the ΔSCF method.

Ab-Initio Calculation of the β-SiC/Ni Interface

2001 ◽  
Vol 680 ◽  
Author(s):  
A. Blasetti ◽  
G. Profeta ◽  
S. Picozzi ◽  
A. Continenza ◽  
A. J. Freeman
Keyword(s):  
First Principles ◽  
Ab Initio Calculation ◽  
Surface States ◽  
Binding Energies ◽  
Bonding Mechanism ◽  
Covalent Character ◽  
Adsorption Sites ◽  
Barrier Heights ◽  
Adsorption Energies ◽  
The Stability

ABSTRACTWe investigate the adsorption of a Ni monolayer on the β-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni adsorption energies, with respect to other metals, confirming the strong reactivity and the stability of the transition metal/SiC interface. These high binding energies, about 7.3-7.4 eV, are shown to be related to strong p-d hybridization, common to both surface terminations and different adsorption sites, which, despite the large mismatch, may stabilize overlayer growth. A detailed analysis of the bonding mechanism, in terms of density of states and hybridization of the surface states, reveals the strong covalent character of the bonding. We also calculate and discuss the Schottky barrier heights at the Ni/SiC junction for both terminations.

Comparative Studies on VS2 Bilayer and VS2/Graphene Heterostructure as the Anodes of Li Ion Battery

2021 ◽  
Vol 894 ◽  
pp. 61-66
Author(s):  
Rui Zhi Dong
Keyword(s):  
Binding Energy ◽  
Diffusion Barrier ◽  
First Principles ◽  
Electronic Devices ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Capacity Loss ◽  
Li Ion ◽  
And Diffusion

Due to the development of various mobile electronic devices, such as electric vehicles, rechargeable ion batteries are becoming more and more important. However, the current commercial lithium-ion batteries have obvious defects, including poor safety from Li dendrite and flammable electrolyte, quick capacity loss and low charging and discharging rate. It is very important to find a better two-dimensional material as the anode of the battery to recover the disadvantages. In this paper, first principles calculations are used to explore the performances of VS2 bilayer and VS2 / graphene heterostructure as the anodes of Li ion batteries. Based on the calculation of the valences, binding energy, intercalation voltage, charge transfer and diffusion barrier of Li, it is found that the latter can be used as a better anode material from the perspective of insertion voltage and binding energy. At the same time, the former one is better in terms of diffusion barrier. Our study provides a comprehensive understanding on VS2 based 2D anodes.

First-principles study of the effect of lanthanum on the niobium diffusion in fcc Fe

2016 ◽  
Vol 30 (23) ◽  
pp. 1650157
Author(s):  
Xueyun Gao ◽  
Huiping Ren ◽  
Chunlong Li ◽  
Haiyan Wang ◽  
Huijie Tan
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Nearest Neighbor ◽  
Transformation Process ◽  
Binding Energies ◽  
Diffusion Activation Energy ◽  
Repulsive Interaction ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
And Migration

The effect of La on the diffusion of Nb in fcc Fe has been investigated using the first-principles calculations based on the density functional theory. The binding energies of Nb–vacancy, La–vacancy and La–Nb pairs have been calculated. The interactions of Nb–vacancy and La–Nb are attractive in 1nn and 2nn configurations (nn: nearest–neighbor). La atom attracts strongly with the 1nn vacancy, but has a weakly repulsive interaction with the 2nn vacancy. We consider four different Nb jumps in the presence of La atom to investigate the Nb diffusion in terms of vacancy formation and migration energy. The results suggest that La increases the diffusion activation energy of Nb in fcc Fe matrix, and is helpful to decelerate the Nb-diffusion-involved phase transformation process.

Field Emission of Gallium-Doped Carbon Nanotubes

2012 ◽  
Vol 535-537 ◽  
pp. 61-66
Author(s):  
Hao He ◽  
Chao Yuan ◽  
Er Jun Liang ◽  
Shun Fang Li
Keyword(s):  
Binding Energy ◽  
Field Emission ◽  
First Principles ◽  
Local Density ◽  
Emission Property ◽  
Field Emission Property ◽  
First Principles Calculations ◽  
Local Density Of States ◽  
Ga Doping ◽  
Co Doped

Field emission property of Ga-doped carbon nanotube (CNT) film has been studied and compared with those of un-doped, N-doped as well as B and N co-doped CNT films. It is found that the Ga-doped CNT film exhibits superior field emission property to the other films. The turn-on field for Ga-doped CNT film is well below 1.0 V/μm, lower than those for un-doped (2.22 V/μm), N-doped (1.1 V/μm), B and N co-doped (4.4 V/μm) CNT films. Its current density reaches 5000 μA/cm2at 2.6 V/μm which is well above those for un-doped (1400 μA/cm2), N-doped (3000 μA/cm2) as well as B and N co-doped (2) CNT films at applied electric field of 5.7 V/μm. First principles calculations were carried out to obtain the binding energy and electronic nature altering of a CNT by Ga doping. It is shown that Ga-doped CNT (8,0) alters from semiconductor to intrinsic metal and a binding energy of 2.7527 eV is obtained. The field emission property can not simply be explained by the defect concentration, but can be understood by significant altering in the local density of states near the Fermi level introduced by dopants.

Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation

2012 ◽  
Vol 602-604 ◽  
pp. 870-873 ◽  
Author(s):  
Wei Zhao ◽  
Qing Yuan Meng
Keyword(s):  
Charge Transfer ◽  
Binding Energy ◽  
Comparative Study ◽  
First Principles ◽  
First Principles Calculation ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Graphene Surface ◽  
Doped Graphene ◽  
Adsorption Of Methane

The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles calculations. The results demonstrated that, in comparison to the adsorption of a CH4molecule on the pristine graphene sheet, a relatively stronger adsorption was observed between the CH4molecule and Al-doped graphene with a shorter adsorption distance, larger binding energy and more charge-transfer from the graphene surface to the CH4molecule. Therefore, the Al-doped graphene can be expected to be a novel sensor for the detection of CH4molecules in future applications.

The Effect of Cr Addition on the Microstructure of TiNi: First-Principles Calculations

2014 ◽  
Vol 881-883 ◽  
pp. 1351-1354
Author(s):  
Wei Bing Zhang ◽  
Kai Long ◽  
Xiao Cheng
Keyword(s):  
Binding Energy ◽  
Plane Wave ◽  
First Principles ◽  
Niti Alloy ◽  
Formation Enthalpy ◽  
Wave Method ◽  
First Principles Calculations ◽  
Plane Wave Method ◽  
Cr Addition ◽  
Pseudo Potential

Based on the first-principles pseudo-potential plane wave method, the effect of Cr addition on the microstructure of NiTi alloys are characterized and assessed with the formation enthalpy (ΔH), binding energy (ΔE) and density of states (DOS) distribution of NiTi (Cr) crystals. The results show that the binding energy of NiTi (CrNi) is slightly smaller than that of NiTi (CrTi), but the formation enthalpy of NiTi (CrTi) is much smaller than that of NiTi (CrNi).So the Ms of NiTi alloy could be decreased by the addition of ratio for Ni/Ti. And the electronic microstucture of NiTi (CrNi) alloy are also illustrated clearly.

scholarly journals First-Principles Investigation of Mechanical Behavior of B2 Type Aluminides: Feal and Nial

1990 ◽  
Vol 213 ◽  
Author(s):  
C. L. Fu ◽  
M. H. Yoo
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Boundary Energy ◽  
Bond Formation ◽  
Antiphase Boundary ◽  
Repulsive Interaction ◽  
First Principles Calculations ◽  
Partial Dislocations ◽  
Cleavage Strength ◽  
Fe Sites

ABSTRACTFirst-principles calculations of the elastic constants, shear fault energies, and cleavage strength of NiAl and FeAl are presented. For NiAl, we find that the dissociation of <111> superdislocations into partial dislocations is unlikely, because of a high antiphase boundary energy and a weak repulsive elastic force between partial dislocations. FeAl has a high ideal cleavage strength as a result of the directional d-bond formation at the Fe sites. The strong ordering behavior of NiAl is explained in terms of the Al-to-Ni charge transfer and the repulsive interaction between Al atoms. The spontaneous glide decomposition of the <111> superdislocations in NiAl is also discussed.

Electronic properties and lattice configurations of Au/CH3NH3PbI3 interface

2017 ◽  
Vol 31 (18) ◽  
pp. 1750199 ◽  
Author(s):  
F. J. Si ◽  
W. Hu ◽  
F. L. Tang ◽  
Y. W. Cheng ◽  
H. T. Xue
Keyword(s):  
Binding Energy ◽  
Charge Density ◽  
Density Of States ◽  
First Principles ◽  
Lattice Mismatch ◽  
Lattice Structure ◽  
Electronic States ◽  
Density Difference ◽  
First Principles Calculations ◽  
Charge Density Difference

The lattice structure, interface binding energy, density of states, charge density difference and Bader charges of Au (100)/CH3NH3PbI3 (MAPbI3) (100) interface were studied with the first-principles calculations. The lattice mismatch of the Au (100)/MAPbI3 (100) interface is 3.48%. The interface binding energy is −0.124 J/m2. There is a small amount of electronic states nearby the interface through analyzing the density of states of the interface. In addition, the atom orbital has hybridizations nearby the interface. Through analyzing charge density difference and Bader charges, it is found that there is obvious charge transfer at the interface.

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