The role of oxygen vacancies on SnO2 surface in reducing cross-sensitivity between ambient humidity and CO: A first principles investigation

2021 ◽  
Vol 708 ◽  
pp. 121817
Author(s):  
Mohammadali Eslamian ◽  
Alireza Salehi ◽  
Ebrahim Nadimi
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
Cross Sensitivity ◽  
Ambient Humidity

Adsorption and splitting of H2S on 2D-ZnO1−xNy: first-principles analysis

2014 ◽  
Vol 16 (22) ◽  
pp. 10719-10726 ◽  
Author(s):  
Summayya Kouser ◽  
Umesh V. Waghmare ◽  
Nacir Tit
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations ◽  
Novel Applications ◽  
Green Fuel

Based on first-principles calculations, we report novel applications of an inorganic analogue of graphene (2D-ZnO) in the detection and capture of toxic H2S gas, its dissociation and conversion to a green fuel, hydrogen, highlighting the role of N-substitution and oxygen vacancies.

First principles study of CO oxidation on TiO2(110): The role of surface oxygen vacancies

2004 ◽  
Vol 120 (9) ◽  
pp. 4512-4516 ◽  
Author(s):  
Xueyuan Wu ◽  
Annabella Selloni ◽  
Saroj K. Nayak
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Surface Oxygen ◽  
First Principles Study

Evaluation of the role of oxygen vacancies in La3GaGe5O16:Tb3+ persistent phosphor

2017 ◽  
Vol 31 (13) ◽  
pp. 1750144 ◽  
Author(s):  
He Duan ◽  
Ze Jia Lin ◽  
You Zhong Dong ◽  
Yan Huang
Keyword(s):  
First Principles ◽  
Oxygen Vacancies ◽  
Oxygen Deficiency ◽  
Ring Structure ◽  
Persistent Luminescence ◽  
First Principles Calculations ◽  
Color Tunable ◽  
Luminescence Performance ◽  
Trap Levels

The persistent luminescence performance of a novel color-tunable Tb[Formula: see text]-doped La[Formula: see text]GaGe[Formula: see text]O[Formula: see text] phosphor has been modified by oxygen-deficiency control with an aim to explore the strategy to improve the persistent luminescence property. First-principles calculations were combined with thermoluminescence (TL) measurements to evaluate the role of oxygen vacancies in persistent luminescence of La[Formula: see text]GaGe[Formula: see text]O[Formula: see text]:Tb[Formula: see text] persistent phosphor. Our results show that the oxygen vacancies that act as an electron trap center have a limited contribution to the persistent luminescence. The formation of the ring structure of La[Formula: see text]GaGe[Formula: see text]O[Formula: see text] crystal and the resulting localized trap levels are very different from that of other outstanding persistent phosphors, like Sr[Formula: see text]MgSi[Formula: see text]O[Formula: see text], etc. Such differences are closely related to the inferior performance of La[Formula: see text]GaGe[Formula: see text]O[Formula: see text]:Tb[Formula: see text] persistent phosphor.

scholarly journals A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials

2018 ◽  
Vol 20 (45) ◽  
pp. 28382-28392 ◽  
Author(s):  
R. A. P. Ribeiro ◽  
E. Longo ◽  
J. Andrés ◽  
S. R. de Lazaro
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations ◽  
Deep Insight ◽  
Multiferroic Materials ◽  
Multiferroic Properties ◽  
Surface Models ◽  
Insight Into

In order to achieve deep insight into the multiferroic behavior and electronic properties of intrinsic oxygen vacancies in ATiO3 (A = Mn, Fe, Ni), first-principles calculations were carried out for bulk and non-polar (110) surface models, showing that controlling oxygen vacancies can be a valuable strategy to tailor the multiferroic properties.

Balanced performance for β-Ga2O3 solar blind photodetectors: The role of oxygen vacancies

2021 ◽  
Vol 112 ◽  
pp. 110808
Author(s):  
Jiang Wang ◽  
Yuanqiang Xiong ◽  
Lijuan Ye ◽  
Wanjun Li ◽  
Guoping Qin ◽  
...  
Keyword(s):  
Oxygen Vacancies ◽  
Solar Blind

Role of dislocations in the bcc-hcp transition under high pressure: A first-principles approach in beryllium

2020 ◽  
Vol 4 (6) ◽  
Author(s):  
Vanessa Riffet ◽  
Bernard Amadon ◽  
Nicolas Bruzy ◽  
Christophe Denoual
Keyword(s):  
High Pressure ◽  
First Principles

A first-principles study of the atomic layer deposition of ZnO on carboxyl functionalized carbon nanotubes: the role of water molecules

2021 ◽  
Vol 23 (5) ◽  
pp. 3467-3478
Author(s):  
J. I. Paez-Ornelas ◽  
H. N. Fernández-Escamilla ◽  
H. A. Borbón-Nuñez ◽  
H. Tiznado ◽  
Noboru Takeuchi ◽  
...  
Keyword(s):  
First Principles ◽  
Ligand Exchange ◽  
Functional Group ◽  
Atomic Layer ◽  
High Reactivity ◽  
Water Molecules ◽  
Exchange Reactions ◽  
Layer Deposition ◽  
The Right

Atomic description of ALD in systems that combine large surface area and high reactivity is key for selecting the right functional group to enhance the ligand-exchange reactions.

Role of oxygen vacancies on ferromagnetism in Fe-doped TiO2 thin films

2007 ◽  
Vol 102 (7) ◽  
pp. 073905 ◽  
Author(s):  
H. J. Meng ◽  
D. L. Hou ◽  
L. Y. Jia ◽  
X. J. Ye ◽  
H. J. Zhou ◽  
...  
Keyword(s):  
Thin Films ◽  
Oxygen Vacancies ◽  
Tio2 Thin Films ◽  
Doped Tio2
Sign in / Sign up

Export Citation Format

Share Document