Density functional theory based first-principle calculation of Nb-doped anatase TiO2 and its interactions with oxygen vacancies and interstitial oxygen

We demonstrate enhanced ferromagnetism in copper doped two-dimensional GaN monolayer ( GaN -ML). Our first principle calculation based on density functional theory predicted that nonmagnetic Cu -dopant with concentration of 6.25% to be ferromagnetic (FM) in 2D GaN layer which carries a magnetic moment of 2.0 μB per Cu atom and it is found to be long range magnetic coupling among the Cu -dopant. The Cu-dopant in 2D GaN -ML which can be explained in terms of p-d hybridization at Curie temperature and this dopant prefer the FM behavior in 2D GaN layer. Hence Cu doped 2D GaN layer shows strong magnetic properties so that it is a promising material in the field of spintronics.

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Enhanced Photoelectrocatalytic performance of α-MnO2 by Sb and N charge compensation

New Journal of Chemistry ◽

10.1039/d1nj03937g ◽

2021 ◽

Author(s):

Min-Min Guo ◽

Huimin Yang ◽

Yuting Du ◽

Yingjin Wang ◽

Xiaojing Yang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Performance Test ◽

Charge Compensation ◽

Active Area ◽

First Principle ◽

Photoelectrochemical Performance ◽

Functional Theory ◽

Principle Calculation ◽

First Principle Calculation

The photoelectrocatalytic performance of (Sb,N)-MnO2 are explored by experiment and first principle calculation based on density functional theory. The photoelectrochemical performance test shows that 6% (Sb,N)-MnO2 with maximum electrochemical active area...

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First Principle Study on Atomic Scale Structures of Cathode in Aluminium-ion Battery Using Various van der Waals Corrections

E3S Web of Conferences ◽

10.1051/e3sconf/202021301023 ◽

2020 ◽

Vol 213 ◽

pp. 01023

Author(s):

Kaihao Geng ◽

Haining Cao ◽

Meng-Chang Lin

Keyword(s):

Density Functional ◽

Van Der Waals ◽

Structural Features ◽

Atomic Scale ◽

First Principle ◽

Functional Theory ◽

Principle Calculation ◽

First Principle Calculation ◽

Aluminium Ion ◽

Scale Structures

There is still controversy on the atomistic configuration of aluminium-ion batteries (AIB) cathode when using first principle calculation based on density functional theory (DFT). We examined the relevant cathodic structures of Al/graphite battery by employing several van der Waals (vdW) corrections. Among them, DFT-TS method was determined to be a better dispersion correction in correctly rendering structural features already found through experiment investigations. The systematic comparison paved the way to the choice of vdW parameters in first principle calculation of graphitic electrode.

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Selective Hydrogenation of Acetylene to Ethylene on Anatase TiO2 through First-Principle Studies

Journal of Materials Chemistry A ◽

10.1039/d1ta03490a ◽

2021 ◽

Author(s):

Qiang Wan ◽

Yang Chen ◽

shulan zhou ◽

Jian Lin ◽

Sen Lin

Keyword(s):

Density Functional Theory ◽

Titanium Dioxide ◽

Dft Calculations ◽

Density Functional ◽

Anatase Tio2 ◽

First Principle ◽

Functional Theory ◽

Selective Hydrogenation Of Acetylene ◽

Hydrogenation Reactions ◽

Heterogeneous Hydrogenation

The titanium dioxide (TiO2) alone was rarely reported to have exciting performance in heterogeneous hydrogenation reactions. In this work, we demonstrate via density functional theory (DFT) calculations that the anatase...

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Electronic Structure of Wurtzite Ga0.75Al0.25N: A First Principle Calculation

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.556-562.43 ◽

2014 ◽

Vol 556-562 ◽

pp. 43-46

Author(s):

Ming Zhu Yang ◽

Mei Shan Wang

Keyword(s):

Density Functional ◽

First Principle ◽

Functional Theory ◽

Principle Calculation ◽

First Principle Calculation ◽

Solar Blind ◽

Direct Band ◽

Total Energies ◽

Pseudo Potential ◽

Theoretical Foundations

In order to lay theoretical foundations for preparation of Ga0.75Al0.25N photocathodes, research on ternary Ш-V alloys Ga0.75Al0.25N are carried on. Using CASTEP software package based on density functional theory within a plane wave ultrasoft pseudo potential scheme, total energies, band structures, density of states, and charge distribution of three different structures of wurtzite Ga0.75Al0.25N are calculated. Results show that the structure in which Al atoms in para-positon of interlayer is most stable. Ga0.75Al0.25N is semiconductor with direct band gap. The threshold wavelength is 321.8nm which can satisfy the need of preparation of “solar blind” photocathodes.

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Half-metallic ferromagnetism in hypothetical wurtzite structure chromium chalcogenides

Journal of Materials Research ◽

10.1557/jmr.2004.0347 ◽

2004 ◽

Vol 19 (9) ◽

pp. 2738-2741 ◽

Cited By ~ 3

Author(s):

Ming Zhang ◽

Ekkes Brück ◽

Frank R. de Boer ◽

Guodong Liu ◽

Haining Hu ◽

...

Keyword(s):

Density Functional ◽

Wurtzite Structure ◽

First Principle ◽

Half Metallicity ◽

Functional Theory ◽

Half Metallic ◽

Principle Calculation ◽

First Principle Calculation ◽

Metallic Ferromagnetism ◽

Half Metallic Ferromagnetism

The hypothetical wurtzite structure chromium chalcogenides were investigated through first-principle calculation within density-functional theory. All compounds are predicted to be true half-metallic ferromagnets with an integer Bohr magneton of 4 μB per unit. Their half-metallic gaps are 1.147, 0.885, and 0.247 eV at their equilibrium volumes for wurtzite-type CrM (M = S, Se, and Te), respectively. The half-metallicity can be maintained even when volumes are expanded by more than 20% for all compounds and compressed by more than 20%, 20%, and 5%, for CrS, CrSe, and CrTe, respectively.

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Electronic Structure of Vanadium-Doped TiO2 of Both Anatase and Rutile Based on Density Functional Theory (DFT) Approach

ALCHEMY Jurnal Penelitian Kimia ◽

10.20961/alchemy.14.1.11374.60-71 ◽

2018 ◽

Vol 14 (1) ◽

pp. 60

Author(s):

Hari Sutrisno

Keyword(s):

Density Functional Theory ◽

Valence Band ◽

Density Functional ◽

Local Density ◽

First Principle ◽

High Concentration ◽

Generalized Gradient ◽

Functional Theory ◽

First Principle Calculation ◽

Intermediate Band

Study of the theoretical approah to calculate the band structure and density of states (DOS) of vanadium-doped TiO2 of both anatase and rutile have been done. The first-principle calculations were done using supercell (2x1x1) method. The first-principle calculation of V-doped TiO2 of both anatase and rutile were analyzed by density-functional theory (DFT) with generalized gradient approximation from Perdew-Burke-Ernzerhof (GGA+PBE), Perdew-Wang’s 1991 (GGA+PW91) and local density approximation (LDA) for exchange-correlation functionals. The calculation of electronic structures show that the V-doped TiO2-anatase with high concentration (7.93 %) in 24 atoms are direct- and indirect-gap semiconductor, whereas the V-doped TiO2-rutile with high concentration (15.79 %) in 12 atoms is direct-gap semiconductor. The V-doped TiO2 of both anatase and rutile produce the intermediate bands in the upper states. Ihe V-doped anatase produces intermediate band, which is 2.05, 2.04, 2.06 eV above the valence band for GGA+PBE, GGA+PW91 and LDA, respectively. Meanwhile the V-doped rutile producesintermediate band, which is 1.76, 1.82, 1.74 eV above the valence band for GGA+PBE, GGA+PW91 and LDA, respectively.

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Surface Properties and Floatability Comparison of Aegirite and Specularite by Density Functional Theory Study and Experiment

Minerals ◽

10.3390/min9120782 ◽

2019 ◽

Vol 9 (12) ◽

pp. 782 ◽

Cited By ~ 2

Author(s):

Mingyang Li ◽

Jun Liu ◽

Xiangpeng Gao ◽

Yiming Hu ◽

Xiong Tong ◽

...

Keyword(s):

Surface Properties ◽

Density Functional ◽

Surface Relaxation ◽

First Principle ◽

Density Functional Theory Study ◽

Functional Theory ◽

Potential Measurement ◽

Principle Calculation ◽

First Principle Calculation ◽

Bond Population

Understanding the differences in surface properties between aegirite and specularite is of great significance to study their separation. In this work, the surface properties of aegirite and specularite, as well as their relationships to floatability, have been explored by first principle calculation, flotation, and Zeta potential measurement. The surface relaxation indicated that the specularite (001) surface appeared to show more surface reconstruction. The unsatisfied bond properties, Mulliken bond population, and surface charge showed that the floatability of specularite was superior to that of aegirite. The flotation results showed that the hydrophobicity of specularite was higher than that of aegirite with dodecylamine (DDA) as the collector. It is infeasible to separate specularite from aegirite by flotation using starch as the depressant, and research of effective reagents with high affinity to the element Si is the subclinical breakthrough point of specularite/aegirite separation.

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Insight into the effect of oxygen vacancies and OH groups on anatase TiO2 for CO oxidation: A combined FT-IR and density functional theory study

Molecular Catalysis ◽

10.1016/j.mcat.2021.111755 ◽

2021 ◽

Vol 511 ◽

pp. 111755

Author(s):

Bingxian chu ◽

Xuemei Ou ◽

Longqing Wei ◽

Hao Liu ◽

Kean chen ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Oxygen Vacancies ◽

Anatase Tio2 ◽

Density Functional Theory Study ◽

Functional Theory ◽

Oh Groups ◽

Ft Ir ◽

Effect Of Oxygen ◽

Insight Into

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Study on the adsorption selection of CH$$_4$$ on CuO (110) versus (111) surfaces: a density functional theory study

SN Applied Sciences ◽

10.1007/s42452-021-04386-x ◽

2021 ◽

Vol 3 (4) ◽

Author(s):

Long Lin ◽

Linwei Yao ◽

Shaofei Li ◽

Zhengguang Shi ◽

Kun Xie ◽

...

Keyword(s):

Density Functional Theory ◽

Adsorption Capacity ◽

Active Sites ◽

Density Functional ◽

Oxygen Vacancies ◽

Density Functional Theory Calculations ◽

Density Functional Theory Study ◽

Functional Theory ◽

Strong Adsorption ◽

Selection Of

AbstractFinding the active sites of suitable metal oxides is a key prerequisite for detecting CH$$_4$$ 4 . The purpose of the paper is to investigate the adsorption of CH$$_4$$ 4 on intrinsic and oxygen-vacancies CuO (111) and (110) surfaces using density functional theory calculations. The results show that CH$$_4$$ 4 has a strong adsorption energy of −0.370 to 0.391 eV at all site on the CuO (110) surface. The adsorption capacity of CH$$_4$$ 4 on CuO (111) surface is weak, ranging from −0.156 to −0.325 eV. In the surface containing oxygen vacancies, the adsorption capacity of CuO surface to CH$$_4$$ 4 is significantly stronger than that of intrinsic CuO surface. The results indicate that CuO (110) has strong adsorption and charge transfer capacity for CH$$_4$$ 4 , which may provide experimental guidance.

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