scholarly journals First-Principles Design of Rutile Oxide Heterostructures for Oxygen Evolution Reactions

2021 ◽  
Vol 9 ◽  
Author(s):  
Hyeong Yong Lim ◽  
Sung O Park ◽  
Su Hwan Kim ◽  
Gwan Yeong Jung ◽  
Sang Kyu Kwak
Keyword(s):  
Oxygen Evolution ◽  
Transition Metal Oxides ◽  
First Principles ◽  
Density Functional ◽  
Electrode Materials ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Functional Theory ◽  
Oxide Heterostructures

The oxygen evolution reaction (OER) plays a key role in the determination of overall water-splitting rate. Lowering the high overpotential of the OER of transition metal oxides (TMOs), which are used as conventional OER electrocatalysts, has been the focus of many studies. The OER activity of TMOs can be tuned via the strategic formation of a heterostructure with another TMO substrate. We screened 11 rutile-type TMOs (i.e., MO2; M = V, Cr, Mn, Nb, Ru, Rh, Sn, Ta, Os, Ir, and Pt) on a rutile (110) substrate using density functional theory calculations to determine their OER activities. The conventional volcano approach based on simple binding energies of reaction intermediates was implemented; in addition, the electrochemical-step symmetry index was employed to screen heterostructures for use as electrode materials. The results show that RuO2 and IrO2 are the most promising catalysts among all candidates. The scaling results provide insights into the intrinsic properties of the heterostructure as well as materials that can be used to lower the overpotential of the OER.

First-Principles Analysis on Interaction between Dopant (Ga, Sb) and Contamination Metal Atoms in Ge Crystals

2013 ◽  
Vol 205-206 ◽  
pp. 417-421
Author(s):  
Tatsunori Yamato ◽  
Koji Sueoka ◽  
Takahiro Maeta
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Functional Theory ◽  
Substitutional Site ◽  
Metal Impurities ◽  
Metal Atoms ◽  
Total Energies ◽  
Group 3

The lowest energetic configurations of metal impurities in 4throw (Sc - Zn), 5throw (Y - Cd) and 6throw (Hf - Hg) elements in Ge crystals were determined with density functional theory calculations. It was found that the substitutional site is the lowest energetic configuration for most of the calculated metals in Ge. The most stable configurations of dopant (Ga, Sb) - metal complexes in Ge crystals were also investigated. Following results were obtained. (1) For Ga dopant, 1st neighbor T-site is the most stable for metals in group 3 to 7 elements while substitutional site next to Ga atom is the most stable for metals in group 8 to 12 elements. (2) For Sb dopant, substitutional site next to Sb atom is the most stable for all calculated metals. Binding energies of the interstitial metalMiwith the substitutional dopantDswere obtained by the calculated total energies. The calculated results for Ge were compared with those for Si.

scholarly journals Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene

2017 ◽  
Vol 8 ◽  
pp. 1742-1748
Author(s):  
Fadil Iyikanat ◽  
Ali Kandemir ◽  
Cihan Bacaksiz ◽  
Hasan Sahin
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Energy Surface ◽  
Diffusion Mechanism ◽  
Single Layer ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Functional Theory ◽  
Diffusion Characteristics ◽  
And Diffusion

Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111) surface. It is found that a Li atom binds strongly on the surfaces of both α- and β-silicene, and it forms an ionic bond through the transfer of charge from the adsorbed atom to the surface. The binding energies of a Li atom on these surfaces are very similar. However, the diffusion barrier of a Li atom on H-α-Si is much higher than that on H-β-Si. The energy surface calculations show that a Li atom does not prefer to bind in the vicinity of the hydrogenated upper-Si atoms. Strong interaction between Li atoms and hydrogenated silicene phases and low diffusion barriers show that α- and β-silicene are promising platforms for Li-storage applications.

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

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

2016 ◽  
Vol 4 (29) ◽  
pp. 11498-11506 ◽  
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.

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

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
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.

Preliminary First Principles Study Of Hf and Zr Aluminates as Replacement High-k Dielectrics

2001 ◽  
Vol 670 ◽  
Author(s):  
Michael Haverty ◽  
Atsushi Kawamoto ◽  
Gyuchang Jun ◽  
Kyeongjae Cho ◽  
Robert Dutton
Keyword(s):  
Density Functional Theory ◽  
Dielectric Constant ◽  
Bulk Density ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Conduction Band Edge ◽  
Functional Theory ◽  
Trade Off ◽  
High K

ABSTRACTBulk Density Functional Theory calculations were performed on Hf and Zr substitutions for Al in κ-alumina. The lowest energy configuration found was an octahedrally coordinated Zr site. Zr dissolution was favorable with an enthalpy of -2eV/unit cell for forming Al1.875Zr0.125O3 from pure Zr and κ-alumina. Hf and Zr substitution for Al atoms introduced empty d-states below the conduction band edge reducing the Eg of pure κ-alumina (7.5eV) to 6.4-5.9eV. The edge of the valence band however remained fixed by the O p-state character. The substitution of Hf and Zr into the alumina structure may lead to a higher dielectric constant, but will also reduce Eg and result in a trade off in tunneling currents in devices.

scholarly journals Oxygen Vacancy Induced Magnetism in Anti-Perovskite Topological Dirac Semimetal Ba3SnO

2021 ◽  
Author(s):  
Javaria Batool ◽  
Syed Muhammad Alay-e-Abbas ◽  
Gustav Johansson ◽  
Waqas Zulfiqar ◽  
Muhammad Arsam Danish ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxygen Vacancy ◽  
Electronic Properties ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vacancy Defect ◽  
Functional Theory ◽  
Dirac Semimetal

The thermodynamic, structural, magnetic and electronic properties of pristine and intrinsic vacancy defect containing topological Dirac semimetal Ba3SnO are studied using first-principles density functional theory calculations. The thermodynamic stability of...

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