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Embodied Energy Investigation of the Chloro-Boron Subphthalocyanine Formation Process to Improve Its Sustainability

持续性 过程(计算) 包含能量 纳米技术 具身认知 化学 业务 化学工程 材料科学 工艺工程 计算机科学 有机化学 工程类 物理 生态学 热力学 人工智能 生物 操作系统
作者
Benjamin J. Knapik,Rachel Zigelstein,Nina F. Farac,Ishita Aggarwal,Adam R. Tetreault,Lili Zhang,Timothy P. Bender
出处
期刊:ACS Sustainable Chemistry & Engineering [American Chemical Society]
卷期号:12 (16): 6268-6280
标识
DOI:10.1021/acssuschemeng.3c08402
摘要

Chloro-boron subphthalocyanine (Cl-BsubPc) is a representative within the phthalocyanine space and is an organic semiconductor that has been applied as an active material in organic photovoltaics (OPVs). Past work has been done to design a synthetic process that is well-suited for reaction scale-up of a BsubPc. This study investigates the life cycle implications of the established Cl-BsubPc synthetic process from an embodied energy standpoint. The embodied energy of the baseline process is modeled as 7929 MJ/kg-Cl-BsubPc using a cumulative energy demand (CED) methodology. The reaction solvent 1,2-dichlorobenzene is identified as the largest contributor to the total embodied energy with a specific CED of 2513 MJ/kg. Alternative aromatic solvents with lower embodied energies were identified from established databases and tested as drop-in replacements for 1,2-dichlorobenzene. A kinetic study was then conducted to investigate the optimal reaction time of several solvents. 2,4-Dichlorotoluene, with a specific CED of 64 MJ/kg, was found to be a viable alternative to 1,2-dichlorobenzene. Cl-BsubPc made from this new process was then incorporated into OPVs, and the device performance was compared to past baseline devices using Cl-BsubPc made from 1,2-dichlorobenzene. The performance was the same, further justifying the adoption of 2,4-dichlorotoluene in the synthesis of Cl-BsubPc and others.
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