A Promising New Photo-Catalyst InVO4 for Water Molecule Decomposition in the Visible Wavelength Region

2002 ◽  
Vol 730 ◽  
Author(s):  
M. Oshikiri ◽  
A. P. Seitsonen ◽  
M. Parrinello ◽  
M. Boero ◽  
J. Ye ◽  
...  
Keyword(s):  
Water Molecule ◽  
First Principles ◽  
Wavelength Region ◽  
Exposed Surface ◽  
First Principles Calculations ◽  
Crucial Step ◽  
Photo Catalyst ◽  
Photo Catalytic Activity ◽  
Visible Light Range ◽  
Decomposition Of Water

AbstractA promising vanadium-based photo-catalyst (InVO4) has been proposed recently by our group. This catalyst has been shown to be active in the visible light range, up to a wavelength of about 600 nm, and is able to promote the decomposition of water. In this paper, we focus on its electronic structure, computed via first principles calculations, in order to figure out analogies and differences with similar systems (InNbO4, InTaO4 and BiVO4) that have already been reported to act as photo-catalysts. An attempt is made to address the problem of the wavelength dependency of the photo catalytic activity of the InMO4 (M = V, Nb, Ta) family and how this is related to the crystal structure. Finally, by using an ab initio molecular dynamics approach, we inspect the relaxation/reconstruction phenomena occurring at the exposed surface of the InVO4 catalyst induced by the absorption of a water molecule, that represents a crucial step in the catalysis reaction.

First principles calculations on oxygen vacant hydrated α-MnO2 for activating water oxidation and its self-healing mechanism

2016 ◽  
Vol 18 (32) ◽  
pp. 22196-22202 ◽  
Author(s):  
Kruthika Ganesan ◽  
P. Murugan
Keyword(s):  
Oxygen Vacancy ◽  
Water Molecule ◽  
First Principles ◽  
Water Oxidation ◽  
Proton Transport ◽  
Water Molecules ◽  
Self Healing ◽  
First Principles Calculations

In the presence of an oxygen vacancy, two water molecules in the tunnel of an α-MnO2 lattice form a dimer and dissociate into ions, which can activate water oxidation. And also self-healing can happen if at least one more water molecule is available in the tunnel for proton transport.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

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