New Deep Hole-Trapping Site for Water Splitting on Rutile TiO2(110) Surface

2021 ◽  
Author(s):  
He Zhou ◽  
Xiao Zhang ◽  
Jie Zhang ◽  
Huizhong Ma ◽  
Fan Jin ◽  
...  
Keyword(s):  
Ab Initio ◽  
Water Splitting ◽  
Function Theory ◽  
Trapping Site ◽  
Deep Hole ◽  
Many Body ◽  
Rutile Tio2 ◽  
Hole Trapping ◽  
Water Photooxidation ◽  
Photooxidation Reaction

Mechanism of water photooxidation reaction on the rutile TiO2(110) surface has been extensively discussed but still remains highly controversial. By ab initio many-body Green’s function theory, we discover a new...

AB-initio effective potentials derived from many-body green's function theory: Application to Li

1973 ◽  
Vol 22 (2) ◽  
pp. 381-383 ◽  
Author(s):  
Barry Schneider ◽  
Bhagat S. Yarlagadda ◽  
Howard S. Taylor ◽  
Robert Yaris
Keyword(s):  
Ab Initio ◽  
Green’S Function ◽  
Green's Function ◽  
Function Theory ◽  
Many Body ◽  
Effective Potentials ◽  
Theory Application

Ab initio calculations on the equilibrium constant of the reaction NH2- + H2 ⇌ NH3 + H- by the SCF and many-body Rayleigh-Schrӧdinger perturbation theory

1978 ◽  
Vol 43 (8) ◽  
pp. 1965-1973 ◽  
Author(s):  
Petr Čársky ◽  
Rudolf Zahradník ◽  
Miroslav Urban ◽  
Vladimír Kellӧ
Keyword(s):  
Perturbation Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Equilibrium Constant ◽  
Many Body

scholarly journals Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations

2021 ◽  
Vol 103 (7) ◽  
Author(s):  
Siyuan Chen ◽  
Mario Motta ◽  
Fengjie Ma ◽  
Shiwei Zhang
Keyword(s):  
Monte Carlo ◽  
Plane Wave ◽  
Ab Initio ◽  
Quantum Monte Carlo ◽  
Auxiliary Field ◽  
Many Body ◽  
Electronic Density ◽  
Monte Carlo Calculations

Facile Synthesis of [101]-Oriented Rutile TiO2 Nanorod Array on FTO Substrate with a Tunable Anatase–Rutile Heterojunction for Efficient Solar Water Splitting

2016 ◽  
Vol 4 (11) ◽  
pp. 5963-5971 ◽  
Author(s):  
Hogiartha Sutiono ◽  
Alok M. Tripathi ◽  
Hung-Ming Chen ◽  
Ching-Hsiang Chen ◽  
Wei-Nien Su ◽  
...  
Keyword(s):  
Water Splitting ◽  
Nanorod Array ◽  
Facile Synthesis ◽  
Rutile Tio2 ◽  
Solar Water ◽  
Tio2 Nanorod ◽  
Solar Water Splitting ◽  
Tio2 Nanorod Array

scholarly journals THE METHOD OF INCREMENTS — A WAVEFUNCTION-BASED AB-INITIO CORRELATION METHOD FOR SOLIDS

2007 ◽  
Vol 21 (13n14) ◽  
pp. 2204-2214 ◽  
Author(s):  
BEATE PAULUS
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Ground State ◽  
Infinite System ◽  
Correlation Energy ◽  
Correlation Method ◽  
Many Body ◽  
Hartree Fock ◽  
The Many ◽  
Good Agreement

The method of increments is a wavefunction-based ab initio correlation method for solids, which explicitly calculates the many-body wavefunction of the system. After a Hartree-Fock treatment of the infinite system the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments has been applied to a great variety of materials with a band gap, but in this paper the extension to metals is described. The application to solid mercury is presented, where we achieve very good agreement of the calculated ground-state properties with the experimental data.

A film of rutile TiO2 pillars with well-developed facets on an α-Ti substrate as a photoelectrode for improved water splitting

Nanoscale ◽  
2012 ◽  
Vol 4 (13) ◽  
pp. 3871 ◽  
Author(s):  
Chao Zhen ◽  
Gang Liu ◽  
Hui-Ming Cheng
Keyword(s):  
Water Splitting ◽  
Rutile Tio2

Titanium atoms dimerization phenomenon and magnetic properties of titanium-antisite (TiO) and chromium doped rutile TiO2, ab-initio calculation

2016 ◽  
Vol 94 ◽  
pp. 12-16 ◽  
Author(s):  
Z. Zarhri ◽  
Y. Ziat ◽  
O. El Rhazouani ◽  
A. Benyoussef ◽  
A. Elkenz
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Rutile Tio2

scholarly journals Strong second harmonic generation in SiC, ZnO, GaN two-dimensional hexagonal crystals from first-principles many-body calculations

2015 ◽  
Vol 17 (14) ◽  
pp. 9533-9540 ◽  
Author(s):  
C. Attaccalite ◽  
A. Nguer ◽  
E. Cannuccia ◽  
M. Grüning
Keyword(s):  
Second Harmonic Generation ◽  
Real Time ◽  
Harmonic Generation ◽  
First Principles ◽  
Function Theory ◽  
Second Harmonic ◽  
Two Dimensional ◽  
Many Body ◽  
Ti:Sapphire Laser ◽  
Hexagonal Crystals

By using a real-time approach based on Green's function theory we predict a strong second-harmonic generation (SHG) for frequencies at which Ti:sapphire laser operates and for which the materials are transparent.

scholarly journals Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory

2017 ◽  
Vol 118 (2) ◽  
Author(s):  
Masayuki Ochi ◽  
Ryotaro Arita ◽  
Shinji Tsuneyuki
Keyword(s):  
Wave Function ◽  
Transition Metal ◽  
Band Structure ◽  
Metal Oxide ◽  
Function Theory ◽  
Body Wave ◽  
Transition Metal Oxide ◽  
Many Body
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