Influence of Crystal Facet and Phase of Titanium Dioxide on Ostwald Ripening of Supported Pt Nanoparticles from First-Principles Kinetics

2019 ◽  
Vol 123 (17) ◽  
pp. 11020-11031 ◽  
Author(s):  
Qixin Wan ◽  
Sulei Hu ◽  
Jiangnan Dai ◽  
Changqing Chen ◽  
Wei-Xue Li
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
Ostwald Ripening ◽  
Pt Nanoparticles ◽  
Crystal Facet

scholarly journals First principles characterisation of bio–nano interface

2021 ◽  
Author(s):  
Ian Rouse ◽  
David Power ◽  
Erik G. Brandt ◽  
Matthew Schneemilch ◽  
Konstantinos Kotsis ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
Computational Approach ◽  
Titania Nanoparticles ◽  
Coarse Grained ◽  
First Principles Study

We present a multiscale computational approach for the first-principles study of bio-nano interactions. Using titanium dioxide as a case study, we evaluate the affinity of titania nanoparticles to water and biomolecules through atomistic and coarse-grained techniques.

First-Principles Kinetic Study for Ostwald Ripening of Late Transition Metals on TiO2(110)

2018 ◽  
Vol 123 (2) ◽  
pp. 1160-1169 ◽  
Author(s):  
Qixin Wan ◽  
Sulei Hu ◽  
Jiangnan Dai ◽  
Changqing Chen ◽  
Wei-Xue Li
Keyword(s):  
Transition Metals ◽  
Kinetic Study ◽  
First Principles ◽  
Ostwald Ripening ◽  
Late Transition Metals ◽  
Late Transition

Examination of Ostwald ripening in the photocatalytic growth of silver nanoparticles on titanium dioxide coatings

2016 ◽  
Vol 373 ◽  
pp. 38-44 ◽  
Author(s):  
Ireneusz Piwoński ◽  
Kaja Spilarewicz-Stanek ◽  
Aneta Kisielewska ◽  
Kinga Kądzioła ◽  
Michał Cichomski ◽  
...  
Keyword(s):  
Silver Nanoparticles ◽  
Titanium Dioxide ◽  
Ostwald Ripening

Early Stages of Precipitation in γ' Phase of a Ni–Al–Ti Model Alloy: Phase-Field and First-Principles Study

2020 ◽  
Vol 12 (5) ◽  
pp. 746-754
Author(s):  
Yuanyang Sun ◽  
Yuhong Zhao ◽  
Huijun Guo ◽  
Xiaolin Tian ◽  
Hua Hou
Keyword(s):  
Phase Field ◽  
First Principles ◽  
Ostwald Ripening ◽  
Metastable Phase ◽  
Model Alloy ◽  
Precipitation Process ◽  
Site Preference ◽  
Precipitation Mechanism ◽  
Early Stages ◽  
Precipitated Phase

The early stages of precipitation process of the γ' phase of a Ni–Al–Ti alloy are investigated by microscopic phase-field and first-principles calculations. The simulated results indicate that a pre-precipitate with L10 structure appears before the L12 ordered phase, and then this metastable phase gradually transforms to L12 ordered phase; finally, the precipitated phase is composed of γ' ordered phase and γ matrix phase. The occupation probabilities of Al, Ni, and Ti atoms also illustrate the formation of the L10 phase and its situ conversion to L12 ordered phase constituted by a complicated compound Ni3(AlTi). Through the analyses of order parameter and occupation probability, the precipitation mechanism of γ' phase is drawn as a combination of congruent ordering and destabilization decomposition. Meanwhile, we also find that the growth and coarsening of the γ' phase occur via mixed mechanisms of Ostwald ripening and coalescence coarsening of neighboring precipitates. Moreover, the first-principles method is applied to calculate the thermodynamic parameters and validate further the appearance of the metastable phase and the site preference of Ti atom, which offers an explanation for atomic occupancy characteristics in the precipitate.

First-Principles Study of Titanium Dioxide: Rutile and Anatase

2000 ◽  
Vol 39 (Part 2, No. 8B) ◽  
pp. L847-L850 ◽  
Author(s):  
Masayoshi Mikami ◽  
Shinichiro Nakamura ◽  
Osamu Kitao ◽  
Hironori Arakawa ◽  
Xavier Gonze
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
First Principles Study

First-principles thermodynamic study of the electrochemical stability of Pt nanoparticles in fuel cell applications

2013 ◽  
Vol 238 ◽  
pp. 137-143 ◽  
Author(s):  
Joon Kyo Seo ◽  
Abhishek Khetan ◽  
Min Ho Seo ◽  
Hasuck Kim ◽  
Byungchan Han
Keyword(s):  
Fuel Cell ◽  
First Principles ◽  
Pt Nanoparticles ◽  
Electrochemical Stability ◽  
Thermodynamic Study

scholarly journals Ostwald Ripening of the Platinum Nanoparticles in the Framework of the Modified LSW Theory

2014 ◽  
Vol 2014 ◽  
pp. 1-7 ◽  
Author(s):  
R. D. Vengrenovich ◽  
B. V. Ivanskii ◽  
I. I. Panko ◽  
S. V. Yarema ◽  
V. I. Kryvetskyi ◽  
...  
Keyword(s):  
Chemical Reaction ◽  
Reaction Rate ◽  
Ostwald Ripening ◽  
Pt Nanoparticles ◽  
Parallel Mechanisms ◽  
Wagner Model ◽  
Lsw Theory ◽  
Chemical Reaction Rate ◽  
Rate Comparison

An analysis of the experimental data related to the mechanism of Pt particles sintering has been carried out using the modified LSW theory. The size distribution for the Pt nanoparticles at the stage of Ostwald ripening fits the generalized Lifshitz-Slyozov-Wagner model calculated with the assumption of two parallel mechanisms involved in the nanoparticles growth (dissolution): diffusion and Wagner’s (controlled by the chemical reaction rate). Comparison between the experimental histograms and the curves calculated theoretically proves the governing role of the Wagner’s mechanism (chemical reaction) in the Pt nanoparticles growth.

scholarly journals Application of Selected Nanomaterials and Ozone in Modern Clinical Dentistry

Nanomaterials ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 259
Author(s):  
Adam Lubojanski ◽  
Maciej Dobrzynski ◽  
Nicole Nowak ◽  
Justyna Rewak-Soroczynska ◽  
Klaudia Sztyler ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
Side Effects ◽  
Copper Oxide ◽  
Dental Materials ◽  
Antimicrobial Properties ◽  
Pt Nanoparticles ◽  
Dental Surgery ◽  
Long Duration ◽  
Work Area ◽  
Conservative Dentistry

This review is an attempt to summarize current research on ozone, titanium dioxide (TiO2), silver (Ag), copper oxide CuO and platinum (Pt) nanoparticles (NPs). These agents can be used in various fields of dentistry such as conservative dentistry, endodontic, prosthetic or dental surgery. Nanotechnology and ozone can facilitate the dentist’s work by providing antimicrobial properties to dental materials or ensuring a decontaminated work area. However, the high potential of these agents for use in medicine should be confirmed in further research due to possible side effects, especially in long duration of observation so that the best way to apply them can be obtained.

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