Energy surface, chemical potentials, Kohn–Sham energies in spin-polarized density functional theory

The transition states for the H 2 NO decomposition and rearrangements mechanisms have been explored by the CBS-Q method or by density functional theory. Six transition states were located on the potential energy surface, which were explored with the Quadratic Complete Basis Set (CBS-Q) and Becke's one-parameter density functional hybrid methods. Interesting deviations between the CBS-Q results and the B1LYP density functional theory lead us to believe that further study into this system is necessary. In the efforts to further assess the stabilities of the transition states, bond order calculations were performed to measure the strength of the bonds in the transition state.

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Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04636d ◽

2019 ◽

Vol 21 (46) ◽

pp. 25743-25748

Author(s):

Yong-Chao Rao ◽

Xiang-Mei Duan

Keyword(s):

Density Functional Theory ◽

Co Oxidation ◽

Density Functional ◽

Carbon Nitride ◽

Density Functional Theory Calculations ◽

Catalytic Performance ◽

Functional Theory ◽

Spin Polarized ◽

Planar Carbon

The catalytic performance of Pd/Pt embedded planar carbon nitride for CO oxidation has been investigated via spin-polarized density functional theory calculations.

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Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽

10.1039/c4ra12563k ◽

2015 ◽

Vol 5 (1) ◽

pp. 760-769 ◽

Cited By ~ 25

Author(s):

Shuguang Zhang ◽

Ning Han ◽

Xiaoyao Tan

Keyword(s):

Density Functional Theory ◽

Thermodynamic Properties ◽

Dft Calculations ◽

Phase Diagrams ◽

Thermodynamic Stability ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

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Stability and mobility of supported Nin (n = 1–10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study

Faraday Discussions ◽

10.1039/c7fd00217c ◽

2018 ◽

Vol 208 ◽

pp. 87-104 ◽

Cited By ~ 4

Author(s):

Abdelaziz Cadi-Essadek ◽

Alberto Roldan ◽

Nora H. de Leeuw

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Spin Polarized ◽

Ni Clusters

We have used spin polarized density functional theory (DFT) to evaluate the geometrical resilience of Ni clusters on ZrO2(111) and YSZ(111).

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Discontinuous Behavior of the Pauli Potential in Density Functional Theory as a Function of the Electron Number

10.26434/chemrxiv.9902582.v1 ◽

2019 ◽

Author(s):

Eli Kraisler ◽

Axel Schild

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electron Systems ◽

Electron Number ◽

Functional Theory ◽

Fractional Number ◽

Finite Systems ◽

Pauli Potential ◽

Spin Polarized ◽

Orbital Free

<div>The Pauli potential is an essential quantity in orbital-free density-functional theory (DFT) and in the exact electron factorization (EEF) method for many-electron systems. Knowledge of the Pauli potential allows the description of a system relying on the density alone, without the need to calculate the orbitals.</div><div>In this work we explore the behavior of the exact Pauli potential in finite systems as a function of the number of electrons, employing the ensemble approach in DFT. Assuming the system is in contact with an electron reservoir, we allow the number of electrons to vary continuously and to obtain fractional as well as integer values. We derive an expression for the Pauli potential for a spin-polarized system with a fractional number of electrons and find that when the electron number surpasses an integer, the Pauli potential jumps by a spatially uniform constant, similarly to the Kohn-Sham potential. The magnitude of the jump equals the Kohn-Sham gap. We illustrate our analytical findings by calculating the exact and approximate Pauli potentials for Li and Na atoms with fractional numbers of electrons.</div>

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Strain modulation on spin transport properties of PTB junction with MoC2 electrodes

Physical Chemistry Chemical Physics ◽

10.1039/d1cp04563f ◽

2021 ◽

Author(s):

Yaoxing Sun ◽

Bei Zhang ◽

shidong zhang ◽

Dan Zhang ◽

Jiwei Dong ◽

...

Keyword(s):

Density Functional Theory ◽

Electron Transport ◽

Transport Properties ◽

Density Functional ◽

Spin Transport ◽

Functional Theory ◽

Spintronic Devices ◽

Spin Polarized ◽

Electron Transport Properties ◽

Strain Modulation

Based on MoC2 nanoribbons and poly-(terphenylene-butadiynylene) (PTB) molecules, we designed MoC2-PTB molecular spintronic devices and investigated their spin-dependent electron transport properties by using spin-polarized density functional theory and non-equilibrium Green's...

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The Magnetic Band-Structures of Ordered PtxFe1−x, PtxCo1−x, and PtxNi1−x (x = 0.25, 0.50, and 0.75)

Magnetochemistry ◽

10.3390/magnetochemistry6040061 ◽

2020 ◽

Vol 6 (4) ◽

pp. 61

Author(s):

Ian Shuttleworth

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

High Symmetry ◽

Band Structures ◽

Electronic Band ◽

Functional Theory ◽

Ni Alloys ◽

Spin Polarized ◽

Electronic Band Structures

The electronic band structures of the ordered L12 and L10 phases of the PtxM1−x (M = Fe, Co and Ni) alloys were investigated using spin-polarized density functional theory (DFT). The relative contributions of both itinerant (Stoner) and localized magnetism at the high-symmetry k-points were determined and discussed qualitatively. Significant directional effects were identified along the A and R directions of the L10 and L12 alloys, respectively, and are discussed in terms of charge channeling effects.

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Two dimensional MoS2 meets porphyrins via intercalation to enhance the electrocatalytic activity toward hydrogen evolution

Nanoscale ◽

10.1039/c8nr10165e ◽

2019 ◽

Vol 11 (9) ◽

pp. 3780-3785 ◽

Cited By ~ 7

Author(s):

Ik Seon Kwon ◽

In Hye Kwak ◽

Hafiz Ghulam Abbas ◽

Hee Won Seo ◽

Jaemin Seo ◽

...

Keyword(s):

Density Functional Theory ◽

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

Electrocatalytic Activity ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Two Dimensional ◽

Functional Theory ◽

Spin Polarized

Mn-Porphyrin-MoS2 exhibits excellent electrocatalytic activity toward the hydrogen evolution reaction, which is supported by spin-polarized density functional theory calculations.

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Spin-polarized reactivity indices from density functional theory: theory and applications

Chemical Modelling ◽

10.1039/b812888j ◽

2009 ◽

pp. 63-111 ◽

Cited By ~ 6

Author(s):

Frank De Proft ◽

Eduardo Chamorro ◽

Patricia Pérez ◽

Mario Duque ◽

Freija De Vleeschouwer ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theory Theory ◽

Functional Theory ◽

Reactivity Indices ◽

Spin Polarized

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Double-well potential energy surface in the interaction between h-BN and Ni(111)

Physical Chemistry Chemical Physics ◽

10.1039/c8cp07880g ◽

2019 ◽

Vol 21 (21) ◽

pp. 10888-10894

Author(s):

Jorge Ontaneda ◽

Francesc Viñes ◽

Francesc Illas ◽

Ricardo Grau-Crespo

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Density Functional ◽

Energy Surface ◽

Density Functional Theory Calculations ◽

Dispersion Forces ◽

Local Correlation ◽

Functional Theory ◽

Non Local ◽

Double Well Potential

Density functional theory calculations with non-local correlation functionals, properly accounting for dispersion forces, predict the presence of two minima in the interaction energy between h-BN and Ni(111).

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