Dataset Information

Computer-aided simulation and exergy analysis of TiO₂ nanoparticles production via green chemistry.

ABSTRACT:

Background

The production of photocatalytic nanoparticles such as TiO₂ has received increasing interest for biomedical and wastewater treatment applications. However, the conventional synthesis of such materials faces several environmental concerns.

Methods

In this work, green synthesis is addressed to prepare TiO₂ nanoparticles at large scale using Lemongrass (Cymbopogon citratus) and titanium isopropoxide (TTIP). This process was designed and modeled using computer-aided process engineering (CAPE) in order to obtain the extended mass/energy balances, as well as operating parameters. Process simulation was carried out using the commercial software Aspen Plus^®. In addition, energy performance of large-scale nanoparticle production was analyzed to identify alternatives for process improvement from an exergetic point of view.

Results

The production capacity of the plant was estimated as 1,496 t/y of TiO₂ nanoparticles by the conversion of 32,675 t/y lemongrass and 5,724 t/y TTIP. Hence, the overall production yield is 0.26 kg TiO₂/kg TTIP. Exergy analysis reported an overall exergy efficiency of 0.27% and an exergy loss of 159,824.80 MJ/h. These results suggest that such a process requires the implementation of process improvement strategies to reach a more sustainable design from energy and thermodynamic viewpoints.

SUBMITTER: Meramo-Hurtado S

PROVIDER: S-EPMC6882416 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Computer-aided simulation and exergy analysis of TiO<sub>2</sub> nanoparticles production via green chemistry.

Meramo-Hurtado Samir S Moreno-Sader Kariana K González-Delgado Ángel D ÁD

PeerJ 20191125

<h4>Background</h4>The production of photocatalytic nanoparticles such as TiO<sub>2</sub> has received increasing interest for biomedical and wastewater treatment applications. However, the conventional synthesis of such materials faces several environmental concerns.<h4>Methods</h4>In this work, green synthesis is addressed to prepare TiO<sub>2</sub> nanoparticles at large scale using Lemongrass (<i>Cymbopogon citratus</i>) and titanium isopropoxide (TTIP). This process was designed and modeled ...[more]

PMID: 31788362

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Project description:Titanium dioxide (TiO2) nanoparticles were synthesized via a novel eco-friendly green chemistry approach using marine natural extracts of two red algae (Bostrychia tenella and Laurencia obtusa), a green alga (Halimeda tuna), and a brown alga (Sargassum filipendula) along with a marine sponge sample identified as Carteriospongia foliascens. X-ray diffraction (XRD), scanning electron microscope (SEM), UV-Vis, X-ray spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS), and Fourier-transform infrared spectroscopy (FTIR) were employed to characterize the crystal structure, surface morphology, and optical properties of the synthesized nanoparticles. Each of the as-synthesized marine extract based TiO2 nanoparticles was individually incorporated as an antifouling agent to form a newly fabricated marine paint formulation. The newly prepared formulations were applied on unprimed steel panels. A comparative study with a commercial antifouling paint (Sipes Transocean Coatings Optima) was carried out. After 108 days of the coated steel panels' immersion in the Eastern Harbour seawater of Alexandria-Egypt, the prepared paints using B. tenella and C. foliascens extracts demonstrated an excellent antifouling performance toward fouling organisms by inhibiting their settlement and controlling their adhesion onto the immersed panels. In contrast, heavy fouling with barnacles was observed on the surface of the coated panel with the commercial paint. The physicochemical parameters of the seawater surrounding the immersed coated panels were estimated to investigate the influence of the fabricated paint formulations. Interestingly, no effects of the immersed coated panels on the physicochemical characteristics of the surrounding seawater were observed. Based on the obtained results and a comparison with commercially available antifouling products, the marine extract based TiO2 nanoparticle preparations of B. tenella and C. foliascens are promising candidates for eco-friendly antifouling agents. Based on the obtained results and a comparison with commercially available antifouling products, the marine extract based TiO2 nanoparticle preparations of B. tenella and C. foliascens are promising candidates for eco-friendly antifouling agents, which could be attributed to the small crystallite sizes of 22.86 and 8.3 nm, respectively, in addition to the incorporation of carbon in the crystal structure of the nanoparticles.

Project description:In response to the vital requirement for renewable energy alternatives, this research delves into the complex interactions between ruthenium (Ru3) clusters and rutile titanium dioxide (TiO2) (110) interfaces, with the aim of enhancing photocatalytic water splitting processes to produce environmentally friendly hydrogen. As the world shifts away from traditional fossil fuels, this study utilizes the density functional theory (DFT) and the HSE06 hybrid functional to thoroughly assess the geometric and electronic properties of Ru3 clusters on rutile TiO2 (110) surfaces. Given TiO2's renown role as a photocatalyst and its limitations in visible light absorption, this research investigates the potential of metals like Ru to serve as additional catalysts. The results indicate that the triangular Ru3 cluster exhibits exceptional stability and charge transfer effectiveness when loaded on rutile TiO2 (110). Under ideal adsorption scenarios, the cluster undergoes oxidation, leading to subsequent changes in the electronic configuration of TiO2. Further exploration into TiO2 surfaces with defects shows that Ru3 clusters influence the creation of oxygen vacancies, resulting in a greater stabilization of TiO2 and an increase in the energy required for creating oxygen vacancies. Moreover, the attachment of the Ru3 cluster and the creation of oxygen vacancies lead to the emergence of polaronic and hybrid states centered on specific titanium atoms. These states are vital for enhancing the photocatalytic performance of the material within the visible light spectrum. This DFT study provides essential insights into the role of Ru3 clusters as potential supplementary catalysts in TiO2-based photocatalytic systems, setting the stage for practical experiments and the development of highly efficient photocatalysts for sustainable hydrogen generation. The observed effects on electronic structures and oxygen vacancy generation underscore the intricate relationship between Ru3 clusters and TiO2 interfaces, offering a valuable direction for future research in the pursuit of clean and sustainable energy solutions.

Dataset Information

Computer-aided simulation and exergy analysis of TiO₂ nanoparticles production via green chemistry.

Background

Methods

Results

Publications

Computer-aided simulation and exergy analysis of TiO<sub>2</sub> nanoparticles production via green chemistry.

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Dataset Information

Computer-aided simulation and exergy analysis of TiO2 nanoparticles production via green chemistry.

Background

Methods

Results

Publications

Computer-aided simulation and exergy analysis of TiO<sub>2</sub> nanoparticles production via green chemistry.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets

Computer-aided simulation and exergy analysis of TiO₂ nanoparticles production via green chemistry.