A novel mechanism of spin-orientation dependence of O2 reactivity from first principles methods

2017 ◽  
Vol 7 (5) ◽  
pp. 1040-1044 ◽  
Author(s):  
M. C. S. Escaño ◽  
H. Kasai
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Transition State ◽  
First Principles ◽  
Density Functional ◽  
Orientation Dependence ◽  
Coupling Mechanism ◽  
Spin Moment ◽  
Spin Orientation ◽  
Functional Theory

A novel mechanism of oxygen reaction on a metal surface beyond the present charge transfer or hybridization mechanism, spin-orientation dependence via a coupling mechanism due to the finite spin moment of O2 at the transition state, is obtained using a combination of spin density functional theory (SDFT) and constrained DFT.

First-Principles Study on Initial Oxidation of NiAl(110)

2007 ◽  
Vol 546-549 ◽  
pp. 1455-1460 ◽  
Author(s):  
Jun Min Hu ◽  
Jia Xiang Shang ◽  
Yue Zhang ◽  
Chun Gen Zhou ◽  
Hui Bin Xu
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Oxygen Atom ◽  
Chemical Bond ◽  
First Principles ◽  
Density Functional ◽  
Bridge Site ◽  
Initial Oxidation ◽  
Functional Theory ◽  
Oxidation Stage

The oxygen atom adsorption at Al-Al bridge, Ni-Ni bridge, Al top and Ni top site on the NiAl(110) surface by first-principles method within density functional theory has been studied in this paper. It has been found that the preferred adsorption position of the oxygen was at the Al-Al bridge site then the Ni-Ni bridge site. The charge transfer took place obviously between the O atom and the nearest Al atoms, but no charge transferred from the nearest Ni atoms to O atom. For the Al-Al (Ni-Ni) bridge adsorption site, the bond lengths of Al-O and Ni-O were about 1.741 Å (1.700Å) and 2.369Å (2.012Å), respectively, which means that the Al atom is easier to be oxidized than the Ni atom. It is revealed that the Al atom oxidized selectively and the chemical bond formed between the O ion and the nearest Al ions during the initial oxidation stage.

First-principles study of nitrogen and carbon monoxide adsorptions on silicene

2016 ◽  
Vol 30 (25) ◽  
pp. 1650176 ◽  
Author(s):  
Shuying Zhong ◽  
Fanghua Ning ◽  
Fengya Rao ◽  
Xueling Lei ◽  
Musheng Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Co Adsorption ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Adsorption Energies ◽  
Charge Calculations

Atomic adsorptions of N, C and O on silicene and molecular adsorptions of N2 and CO on silicene have been investigated using the density functional theory (DFT) calculations. For the atomic adsorptions, we find that the N atom has the most stable adsorption with a higher adsorption energy of 8.207 eV. For the molecular adsorptions, we find that the N2 molecule undergoes physisorption while the CO molecule undergoes chemisorption, the corresponding adsorption energies for N2 and CO are 0.085 and 0.255 eV, respectively. Therefore, silicene exhibits more reactivity towards the CO adsorption than the N2 adsorption. The differences of charge density and the integrated charge calculations suggest that the charge transfer for CO adsorption ([Formula: see text]0.015[Formula: see text]) is larger than that for N2 adsorption ([Formula: see text]0.005[Formula: see text]). This again supports that CO molecule is more active than N2 molecule when they are adsorbed onto silicene.

First-principles investigation of MoS2 monolayer adsorbed on SiO2 (0001) Surface

2017 ◽  
Vol 31 (25) ◽  
pp. 1750229 ◽  
Author(s):  
Xiangying Su ◽  
Hongling Cui ◽  
Weiwei Ju ◽  
Yongliang Yong ◽  
Xiaohong Li
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Interlayer Spacing ◽  
Covalent Bonds ◽  
Functional Theory ◽  
Mos2 Monolayer

In this paper, the geometric and electronic structure of MoS2 monolayer (ML) adsorbed on SiO2 (0001) surface were studied by using density functional theory calculations. The calculated interfacial binding energy shows that the MoS2/SiO2 hybrid system is stable. MoS2 ML is bound to the SiO2 surface with a big interlayer spacing and no covalent bonds form at the interface. The study of the density of states and the charge transfer indicates that the interaction between MoS2 ML and the SiO2 substrate is very weak. As a result, the electronic properties of MoS2 ML are almost not affected by the SiO2 substrate. This work will be beneficial to the design of MoS2 ML-based devices where a substrate is needed.

Phase transformation, ionic diffusion, and charge transfer mechanisms of KVOPO4 in potassium ion batteries: first-principles calculations

2018 ◽  
Vol 6 (33) ◽  
pp. 16228-16234 ◽  
Author(s):  
Ruqian Lian ◽  
Dashuai Wang ◽  
Xing Ming ◽  
Rongyu Zhang ◽  
Yingjin Wei ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Phase Transformation ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Potassium Ion ◽  
Ionic Diffusion ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Transfer Mechanisms

First-principles calculations based on density functional theory were performed to investigate the electrochemical properties of K1−xVOPO4 in potassium-ion batteries (KIBs).

scholarly journals First Principles Investigations on the Electronic and Magnetic Properties of La4Ba2Cu2O10

2016 ◽  
Vol 3 (1) ◽  
pp. 89 ◽  
Author(s):  
Shalika Ram Bhandari ◽  
Ram Kumar Thapa ◽  
Madhav Prasad Ghimire
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Charge Transfer ◽  
Magnetic Moment ◽  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Dft Calculation ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

<p>Electronic and magnetic properties of La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub> had been studied by first-principles density functional theory (DFT). Based on the DFT calculation La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub> is found to have a ferromagnetic (FM) ground state. The material undergo charge-transfer type insulator to Mott-Hubbard type insulator transition which happens due to strong correlation in La-4f and Cu-3d states. Our results show that the 3d electrons of Cu hybridize strongly with O-2p states near the Fermi level giving rise to the insulating state of La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub>. Our study suggests that the enhanced magnetic moment is a result of itinerant exchange rather than the exchange interaction involving individual ions of Cu atoms. The total magnetic moment calculated in the present studies is 2 μ<sub>B</sub> per unit cell for La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub>.</p><p>Journal of Nepal Physical Society Vol.3(1) 2015: 89-96</p>

Strong Modulation of Electronic Properties in Monolayer MoTe2 Using a Ferroelectric LiNbO3(0001) Substrate

2021 ◽  
Author(s):  
Cheng Ke ◽  
Jian-Qing Dai ◽  
Jin Yuan
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Coupling Mechanism ◽  
Functional Theory ◽  
Interface Coupling

In this study, we used first-principles density functional theory (DFT) calculations to investigate the interface coupling mechanism of an MoTe2/LiNbO3(0001) heterostructure and the effect of the LiNbO3(0001) surface on the...

First-Principles Study on the Electronic Structure of N-Doped Orthorhombic SrHfO3

2011 ◽  
Vol 239-242 ◽  
pp. 1231-1234
Author(s):  
Qi Jun Liu ◽  
Zheng Tang Liu ◽  
Li Ping Feng ◽  
Hao Tian
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Density Approximation ◽  
Functional Theory ◽  
Bonding Properties ◽  
Valence Bands

The electronic properties of N-doped orthorhombic SrHfO3 have been calculated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory with the local density approximation. From the calculated band structure and density of states, the bandgap reduction is observed due to the presence of the N-2p states in the top of valence bands, which leads to red-shift. Moreover, in order to clarify the charge transfer and bonding properties of N-doped orthorhombic SrHfO3, we have calculated and analysed the charge density.

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

2019 ◽  
Author(s):  
Brandon B. Bizzarro ◽  
Colin K. Egan ◽  
Francesco Paesani
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Orbital Energy ◽  
Energy Decomposition Analysis ◽  
Interaction Energies ◽  
Many Body ◽  
Functional Theory

<div> <div> <div> <p>Interaction energies of halide-water dimers, X<sup>-</sup>(H<sub>2</sub>O), and trimers, X<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub>, with X = F, Cl, Br, and I, are investigated using various many-body models and exchange-correlation functionals selected across the hierarchy of density functional theory (DFT) approximations. Analysis of the results obtained with the many-body models demonstrates the need to capture important short-range interactions in the regime of large inter-molecular orbital overlap, such as charge transfer and charge penetration. Failure to reproduce these effects can lead to large deviations relative to reference data calculated at the coupled cluster level of theory. Decompositions of interaction energies carried out with the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA) method demonstrate that permanent and inductive electrostatic energies are accurately reproduced by all classes of XC functionals (from generalized gradient corrected (GGA) to hybrid and range-separated functionals), while significant variance is found for charge transfer energies predicted by different XC functionals. Since GGA and hybrid XC functionals predict the most and least attractive charge transfer energies, respectively, the large variance is likely due to the delocalization error. In this scenario, the hybrid XC functionals are then expected to provide the most accurate charge transfer energies. The sum of Pauli repulsion and dispersion energies are the most varied among the XC functionals, but it is found that a correspondence between the interaction energy and the ALMO EDA total frozen energy may be used to determine accurate estimates for these contributions. </p> </div> </div> </div>

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