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Development of CO2 neutral reductants in metallurgical industry from thermochemically produced biochar using DFT calculations
Department of Applied Physics and Electronics , Umeå University.ORCID iD: 0000-0002-6571-3277
Thermochemical Energy Conversion Laboratory (TEC-Lab), Department of Applied Physics and Electronics, Umeå University.
Department of Geosciences and Natural Ressource Management, University of Copenhagen.
2017 (English)In: Biochar: Production, Characterization and Applications: August 20-25, 2017, Hotel Calissano Alba, Italy, 2017Conference paper, Oral presentation with published abstract (Other academic)
Abstract [en]

Carbon is a key ingredient for producing metals used for cellphones, laptop computers, photovoltaic panels, and related solid state silicon devices employed by mankind. Thus, introduction of an alternative reductant based on bioresources into steel manufacturing without significant investments in a new technology is of high importance and wide impact. The production of iron, steel, and many other metalscan employ biocarbon as the needed reductant; but because of cost, coals are usually used instead. The anthropogenic CO2emissions can be decreased by substitution of biochar in the production of silicon and metals due to the lower regeneration time of biomass < 10 years compared to 106-107years for bituminous coal.This study aims to develop and to provide knowledge on the biochar structure at the molecular level including the presence of free radicals and oxygen heteroatoms that is essential for the understanding and prediction of biochar valuable properties in metallurgical applications. Both yields and biochar properties are important parameters for the optimization of pyrolysis conditions. Therefore, the pyrolysis conditions for the biochar application as a reducing agent in steel industry were optimized, and the molecular structure of the biochar by the combined use of experimental chemistry (Raman spectroscopy and Fourier transform infrared spectroscopy) and quantum chemistry computations(DFT)was modified.The results indicated the formation of stable radicals from biomass pyrolysis at their termination stage which were quantified by the electron spin resonance spectroscopy. Based on the experimental and fitting results, PAH structures were selected as initial compounds for the DFT modeling. The comparison of hydroxylated with methylated PAH structures showed that hydroxylated PAH are excellent candidates to represent the radical structure based on the low bond dissociation energies. The bond dissociation energy of -10 Kcal mol-1is in the range of the best know antioxidants. The results showed that the present DFT model predicts reasonable the biochar molecular structure, and can capture changes in the biochar molecular structure under different pyrolysis conditions

Place, publisher, year, edition, pages
2017.
National Category
Chemical Engineering Energy Engineering
Research subject
Energy Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-64685OAI: oai:DiVA.org:ltu-64685DiVA, id: diva2:1118206
Conference
ECI Meeting, Alba, Italy, August 20-25, 2017
Available from: 2017-06-30 Created: 2017-06-30 Last updated: 2017-11-24Bibliographically approved

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CiteExportLink to record
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