(Ti/Zr,N) codoped hematite for enhancing the photoelectrochemical activity of water splitting

In this theoretical study, first-principles calculations were carried out to explore the photocatalytic activity of cation (Ti or Zr) and anion (N) compensated codoped hematite based on density functional theory (DFT).

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Adsorption of sodium diclofenac on graphene: a combined experimental and theoretical study

Physical Chemistry Chemical Physics ◽

10.1039/c5cp05940b ◽

2016 ◽

Vol 18 (3) ◽

pp. 1526-1536 ◽

Cited By ~ 73

Author(s):

I. M. Jauris ◽

C. F. Matos ◽

C. Saucier ◽

E. C. Lima ◽

A. J. G. Zarbin ◽

...

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Theoretical Study ◽

First Principles Calculations ◽

Functional Theory ◽

Sodium Diclofenac

The interactions of sodium diclofenac drug (s-DCF) with different graphene species were investigated using both first principles calculations based on Density Functional Theory (DFT) and adsorption experiments.

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A theoretical study on the intercalation and diffusion of AlF3 in graphite: its application in rechargeable batteries

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01855h ◽

2021 ◽

Vol 23 (35) ◽

pp. 19579-19589

Author(s):

Sindy J. Rodríguez ◽

Adriana E. Candia ◽

Mario C. G. Passeggi ◽

Eduardo A. Albanesi ◽

Gustavo D. Ruano

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Theoretical Study ◽

Rechargeable Batteries ◽

Aluminum Fluoride ◽

First Principles Calculations ◽

Functional Theory ◽

And Diffusion

Using first-principles calculations based on density functional theory (DFT), we study the aluminum fluoride (AlF3) intercalation in graphite as a new possibility to use this molecule in rechargeable batteries, and understand its role when used as a component of the solvent.

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First principles calculations of the electronic and dielectric properties of λ-Ta2O5

TecnoLógicas ◽

10.22430/22565337.1064 ◽

2018 ◽

Vol 21 (43) ◽

pp. 43-52 ◽

Cited By ~ 2

Author(s):

Camilo Valencia-Balvín ◽

Santiago Pérez-Walton ◽

Jorge M. Osorio-Guillén

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Theoretical Study ◽

Wide Bandgap ◽

First Principles Calculations ◽

Functional Theory ◽

Wide Bandgap Semiconductor ◽

Exchange Correlation ◽

Good Agreement

Ta2O5 is a wide-bandgap semiconductor that offers interesting applications in microwavecommunications, mainly related to the manufacture of filters and resonators whosesize is inversely proportional to the dielectric constant of the material. For that reason, inthis work we present a theoretical study, based on density functional theory (using PBEsoland hybrid HSE06 exchange-correlation functionals), of the electronic and dielectricproperties of the orthorhombic model -Ta2O5. We found that this model has a direct gap of2.09 and 3.7 eV with PBEsol and HSE06, respectively. Furthermore, the calculated staticdielectric constant, 51, is in good agreement with the reported values of other phases of thissemiconductor.

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Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

New Journal of Chemistry ◽

10.1039/d0nj06000c ◽

2021 ◽

Author(s):

H. R. Mahida ◽

Deobrat Singh ◽

Yogesh Sonvane ◽

Sanjeev K. Gupta ◽

P. B. Thakor ◽

...

Keyword(s):

Density Functional Theory ◽

Charge Transport ◽

Transport Properties ◽

First Principles ◽

Density Functional ◽

Thermoelectric Performance ◽

First Principles Calculations ◽

Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

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Understanding the advantage of hexagonal WO3 as an efficient photoanode for solar water splitting: a first-principles perspective

Journal of Materials Chemistry A ◽

10.1039/c6ta03659g ◽

2016 ◽

Vol 4 (29) ◽

pp. 11498-11506 ◽

Cited By ~ 31

Author(s):

Taehun Lee ◽

Yonghyuk Lee ◽

Woosun Jang ◽

Aloysius Soon

Keyword(s):

Density Functional Theory ◽

Band Gap ◽

Water Splitting ◽

Anode Material ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Good Alternative ◽

Functional Theory ◽

Solar Water Splitting

Using first-principles density-functional theory calculations, we investigate the advantage of using h-WO3 (and its surfaces) over the larger band gap γ-WO3 phase for the anode in water splitting. We demonstrate that h-WO3 is a good alternative anode material for optimal water splitting efficiencies.

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Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp06785a ◽

2017 ◽

Vol 19 (5) ◽

pp. 3679-3687 ◽

Cited By ~ 10

Author(s):

Tao Yang ◽

Masahiro Ehara

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

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Prediction of Beryllium Clusters from First Principles: Be17 as a Promising New Material for Water Splitting

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02513a ◽

2021 ◽

Author(s):

Behnaz Abyaz ◽

Zabiollah Mahdavifar ◽

Georg Schreckenbach ◽

Yang Gao

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Water Splitting ◽

First Principles ◽

Density Functional ◽

Global Minimum ◽

Functional Theory ◽

New Material ◽

Universal Structure

Evolutionary searches using the USPEX method (Universal Structure Predictor: Evolutionary Xtallography) combined with density functional theory (DFT) calculations were performed to obtain the global minimum structures of beryllium (Ben, n=3-25)...

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Computational investigation of NH3 adsorption and dehydrogenation on a W-modified Fe(111) surface

Physical Chemistry Chemical Physics ◽

10.1039/c5cp05983f ◽

2015 ◽

Vol 17 (45) ◽

pp. 30598-30605 ◽

Cited By ~ 3

Author(s):

Ming-Kai Hsiao ◽

Chia-Hao Su ◽

Ching-Yang Liu ◽

Hui-Lung Chen

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Computational Investigation ◽

Functional Theory ◽

Nh3 Adsorption ◽

Tungsten Metal

We employed monolayer tungsten metal to modify the Fe(111) surface, denoted as W@Fe(111), and calculated the adsorption and dehydrogenation behaviors of NH3 on W@Fe(111) surface via first-principles calculations based on density functional theory (DFT).

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Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.1015.377 ◽

2014 ◽

Vol 1015 ◽

pp. 377-380

Author(s):

Tao Chen ◽

Ying Chen ◽

Yin Zhou ◽

Hong Chen

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

First Principles ◽

Heusler Alloy ◽

Density Functional ◽

Magnetic Moments ◽

Surface States ◽

First Principles Calculations ◽

Half Metallicity ◽

Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

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First-principles study of static displacements in Fe-Pd magnetic shape-memory alloys

MRS Proceedings ◽

10.1557/proc-1200-g04-04 ◽

2009 ◽

Vol 1200 ◽

Cited By ~ 1

Author(s):

Markus E. Gruner

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Magnetic Shape Memory ◽

Magnetic Shape Memory Alloys ◽

Functional Theory ◽

Lennard Jones ◽

Theory Comparison

AbstractThis contribution reports static ionic displacements in ferromagnetic disordered Fe70Pd30 alloys obtained by relaxation of the ionic positions of a 108-atom supercell within the framework of density functional theory. Comparison with a simple statistical model based on Lennard-Jones pair interactions reveals that these displacements are significantly larger than can be explained by the different sizes of the elemental constituents. The discrepancies are presumably related to collective displacements of the Fe atoms. Corresponding distortions are experimentally observed for ordered Fe3Pt and predicted by first-principles calculations for all ordered Fe-rich L12 alloys with Ni group elements and originate from details of the electronic structure at the Fermi level.

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