A kinetic mechanism for the thermal decomposition of titanium tetraisopropoxide

Buerger, Philipp; Nurkowski, Daniel; Akroyd, Jethro; Kraft, Markus

doi:10.1016/j.proci.2016.08.062

Cited by 37 publications

(36 citation statements)

References 51 publications

(55 reference statements)

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“…For example, the Reaction Mechanism Generator [1,2] automates the generation of chemical mechanisms for gas-phase systems containing carbon, hydrogen, oxygen, sulfur, and nitrogen. Other approaches have been used to develop models for the gasphase chemistry of common precursors for the formation of various nanoparticles [3,4,5,6].…”

Section: Introductionmentioning

confidence: 99%

A big data framework to validate thermodynamic data for chemical species

Buerger

Akroyd

Martin

et al. 2017

Combustion and Flame

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The advent of large sets of chemical and thermodynamic data has enabled the rapid investigation of increasingly complex systems. The challenge, however, is how to validate such large databases. We propose an automated framework to solve this problem by identifying which data are consistent and recommending what future experiments or calculations are required. The framework is applied to validate data for the standard enthalpy of formation for 920 gas-phase hydrocarbon species retrieved from the NIST Chemistry WebBook. The concept of error-cancelling balanced reactions is used to calculate a distribution of possible values for the standard enthalpy of formation of each species. The method automates the identification and exclusion of inconsistent data. We find that this enables the rapid convergence of the calculations towards chemical accuracy. The method can exploit knowledge of the structural similarities between species and the consistency of the data to identify which species introduce the most error and recommend what future experiments and calculations should be considered.

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Section: Introductionmentioning

confidence: 99%

A big data framework to validate thermodynamic data for chemical species

Buerger

Akroyd

Martin

et al. 2017

Combustion and Flame

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“…This could be used to improve our understanding of chemical decomposition of TTIP and the reactions leading to the formation of TiO 2 . It also provides data against which to assess the detailed mechanisms, for example those proposed by Buerger et al [20] and Shmakov et al [21].…”

Section: Introductionmentioning

confidence: 99%

Modelling TiO 2 formation in a stagnation flame using method of moments with interpolative closure

Manuputty

Akroyd

Mosbach

et al. 2017

Combustion and Flame

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The stagnation flame synthesis of titanium dioxide nanoparticles from titanium tetraisopropoxide (TTIP) is modelled based on a simple one-step decomposition mechanism and one-dimensional stagnation flow. The particle model, which accounts for nucleation, surface growth, and coagulation, is fully-coupled to the flow and the gas phase chemistry and solved using the method of moments with interpolative closure (MoMIC). The model assumes no formation of aggregates considering the high temperature of the flame. In order to account for the free-jet region in the flow, the computational distance, H = 1.27 cm, is chosen based on the observed flame location in the experiment (for nozzle-stagnation distance, L = 3.4 cm). The model shows a good agreement with experimentally measured mobility particle size for stationary stagnation surface with varying TTIP loading, although the particle geometric standard deviation, GSD, is underpredicted for high TTIP loading. The particle size is predicted to be sensitive to the sampling location near the stagnation surface in the modelled flame. The sensitivity to the sampling location is found to increase with increasing precursor loading and stagnation temperature. Lastly, the effect of surface growth is evaluated by comparing the result with an alternative reaction model. It is found that surface growth plays an important role in the initial stage of particle growth which, if neglected, results in severe underprediction of particle size and overprediction of particle GSD.

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“…The formation of TiO 2 thin film is likely to occur via hydrolysis reaction of TTIP with water present in the surrounding atmosphere (Eq. ( 1 )), forming TiO 2 and volatile isopropyl alcohol as a by-product, explaining the low carbon content in the deposited coating 35 . …”

Section: Resultsmentioning

confidence: 99%

Insights into the Role of Plasma in Atmospheric Pressure Chemical Vapor Deposition of Titanium Dioxide Thin Films

Kang

Mauchauffé

You

et al. 2018

Sci Rep

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In this work, the effect of plasma on the chemistry and morphology of coatings deposited by Atmospheric Pressure Plasma Enhanced Chemical Vapor Deposition (AP-PECVD) is investigated. To do so, plasma deposited amorphous titanium dioxide (TiO2) thin films are compared to thin films deposited using Atmospheric Pressure Chemical Vapor Deposition (AP-CVD) not involving the use of plasma. We focus here on the effect and the interest of plasma in the AP-PECVD process over AP-CVD for low substrate temperature deposition. The advantages of AP-PECVD over AP-CVD are often suggested in many articles however no direct evidence of the role of the plasma for TiO2 deposition at atmospheric pressure was reported. Hence, herein, the deposition via both methods is directly compared by depositing coatings with and without plasma using the same CVD reactor. Through the control of the plasma parameters, we are able to form low carbon coatings at low temperature with a deposition rate twice faster than AP-CVD, clearly showing the interest of plasma. Plasma enhanced methods are promising for the deposition of coatings at industrial scale over large surface and at high rate.

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A kinetic mechanism for the thermal decomposition of titanium tetraisopropoxide

Cited by 37 publications

References 51 publications

A big data framework to validate thermodynamic data for chemical species

A big data framework to validate thermodynamic data for chemical species

Modelling TiO 2 formation in a stagnation flame using method of moments with interpolative closure

Insights into the Role of Plasma in Atmospheric Pressure Chemical Vapor Deposition of Titanium Dioxide Thin Films

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