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

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)...

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.

Low-dimensional HfS2 as SO2 adsorbent and gas sensor: Effect of water and sulfur vacancies

2021 ◽  
Author(s):  
Amina Bouheddadj ◽  
Tarik Ouahrani ◽  
Gbèdodé Wilfried KANNHOUNON ◽  
Boufatah Reda ◽  
Sumeya Bedrane ◽  
...  
Keyword(s):  
Climate Change ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Gas Sensor ◽  
First Principles ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Sensor Effect ◽  
Low Dimensional

First-principles based on density functional theory (DFT) calculations were performed to investigate the interaction of two-dimensional (2D) HfS2 with SO2, a harmful gas with implications for climate change. In particular,...

scholarly journals Designing an active Ta3N5 photocatalyst for H2 and O2 evolution reactions by specific exposed facet engineering: a first-principles study

2020 ◽  
Vol 22 (18) ◽  
pp. 10295-10304 ◽  
Author(s):  
Moussab Harb ◽  
Luigi Cavallo ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
O2 Evolution ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Native Defects ◽  
Exposed Facet ◽  
Exposed Facets

The effects of native defects and exposed facets on the thermodynamic stability and photocatalytic characteristics of Ta3N5 for water splitting are studied by applying accurate quantum computations on the basis of density functional theory (DFT) with the range-separated hybrid functional (HSE06).

A first principles study of H2S adsorption and decomposition on a Ge(100) surface

RSC Advances ◽  
2015 ◽  
Vol 5 (5) ◽  
pp. 3825-3832 ◽  
Author(s):  
Tsung-Fan Teng ◽  
Santhanamoorthi Nachimuthu ◽  
Wei-Hsiu Hung ◽  
Jyh-Chiang Jiang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Reaction Paths ◽  
Functional Theory ◽  
First Principles Study ◽  
H2s Adsorption

We employed density functional theory (DFT) calculations to examine the adsorption configurations and possible reaction paths for H2S on a Ge(100) surface.

Band-gap tuning of graphene by Be doping and Be, B co-doping: a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (69) ◽  
pp. 55762-55773 ◽  
Author(s):  
Saif Ullah ◽  
Akhtar Hussain ◽  
WaqarAdil Syed ◽  
Muhammad Adnan Saqlain ◽  
Idrees Ahmad ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Co Doping ◽  
Structural And Electronic Properties ◽  
Doped Graphene ◽  
Band Gap Tuning ◽  
Co Doped

First-principles density functional theory (DFT) calculations were carried out to investigate the structural and electronic properties of beryllium (Be) doped and, Be with boron (B) co-doped graphene systems.

Surface modeling of photocatalytic materials for water splitting

2021 ◽  
Author(s):  
Chunyang Zhang ◽  
Guijun Chen ◽  
Yitao Si ◽  
Maochang Liu
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
Photocatalytic Property ◽  
Surface Modeling ◽  
Atomic Level ◽  
Functional Theory ◽  
Surface Configuration ◽  
Photocatalytic Reactions

Photocatalyst surface is central to photocatalytic reactions. The challenge is to explicitly understand both the surface configuration and the structure-dependent photocatalytic property at the atomic level. First-principles density functional theory...

Structure-activity relationships in the production of olefins from alcohols and ethers: a first-principles theoretical study

2015 ◽  
Vol 5 (9) ◽  
pp. 4547-4555 ◽  
Author(s):  
Pavlo Kostetskyy ◽  
Giannis Mpourmpakis
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Lewis Acid ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Structure Activity Relationships ◽  
Structure Activity

Olefin formation pathways on Lewis acid (LA) sites of Al2O3, Ga2O3 and In2O3 and gallium- and indium-doped alumina were investigated using Density Functional Theory (DFT) calculations.

Lowest Energy Structures and Electronic Properties of Small Molybdenum Clusters

2005 ◽  
Vol 494 ◽  
pp. 79-82 ◽  
Author(s):  
V. Koteski ◽  
Bozidar Cekić ◽  
N. Novaković ◽  
J. Belošević-Čavor
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
First Principles ◽  
Cluster Size ◽  
Density Functional ◽  
Theoretical Data ◽  
Binding Energies ◽  
Functional Theory ◽  
Average Bond

The structural and geometric properties of small Mo clusters are studied by means of first principles density functional theory (DFT) calculations with planewaves and pseudopotentials. The lowest energy structures of Mon (n=2-6) clusters are determined. The evolution of electronic properties with increasing cluster size is discussed. The geometric structure, average bond lengths, and binding energies of the lowest energy isomers are reported and the results are compared with the available experimental and theoretical data.

scholarly journals Bi vacancy formation in BiFeO3 epitaxial thin films under compressive (001)-strain from first principles

2019 ◽  
Vol 7 (16) ◽  
pp. 4870-4878
Author(s):  
Lu Xia ◽  
Thomas Tybell ◽  
Sverre M. Selbach
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
First Principles ◽  
Density Functional ◽  
Vacancy Formation ◽  
Epitaxial Thin Films ◽  
Functional Theory

Bi vacancy formation upon epitaxial (001)-strain in BiFeO3 was investigated by Density Functional Theory (DFT) calculations.

scholarly journals New carbon allotropes with metallic conducting properties: a first-principles prediction

RSC Advances ◽  
2017 ◽  
Vol 7 (28) ◽  
pp. 17417-17426 ◽  
Author(s):  
Xinyu Fan ◽  
Jiao Li ◽  
Gang Chen
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Global Minimum ◽  
Functional Theory ◽  
Carbon Allotropes ◽  
Density Functional Theory Computation ◽  
Structural Search

Combining density functional theory computation and the global minimum structural search, we have found new α-, β-, and δ-phographene carbon allotropes.

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