Synthesis of an oxygenated fuel additive from a waste biomass derived aldehyde using a green catalyst: an experimental and DFT study,Sustainable Energy & Fuels

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Synthesis of an oxygenated fuel additive from a waste biomass derived aldehyde using a green catalyst: an experimental and DFT study
Sustainable Energy & Fuels ( IF 5.0 ) Pub Date : 2020-03-23 , DOI: 10.1039/d0se00100g
Komal Kumar _{1,

2,

3,

4} , Vikas Khatri _{2,

3,

4,

5} , Firdaus Parveen _{1,

2,

3,

4} , Hemant K. Kashyap _{2,

3,

4,

5} , Sreedevi Upadhyayula _{1,

2,

3,

4}

Affiliation

Herein, we report greener and sustainable synthesis of a green fuel additive using protic ionic liquid (PIL) catalysts from biomass derived 5-HMF and 1,3-propanediol. The synthesized PIL catalysts were characterized using spectroscopic techniques such as ¹H NMR, ¹³C NMR, and UV-visible spectroscopy. PIL catalyst [IL-SO₃H][CF₃SO₃] gave a 99.2% 5-HMF conversion and 86.8% yield of the 5-HMF cyclic acetal in 2.5 h. The time, temperature, and molar ratio of the reactants for the 5-HMF conversion were optimized with the most active catalyst. Further, theoretical DFT calculations were performed for the PIL catalyst to calculate ion-pair interaction energies which revealed the activity of the catalyst. From DFT calculations, the interaction and dissociation energies of the ion-pairs of the PILs were determined. Further, the values of the chemical potential (μ) and chemical hardness (η) of the PILs were investigated using DFT. The experimentally determined Hammett acidity values of the catalysts were found to be in good agreement with the theoretical DFT study.

中文翻译：

使用绿色催化剂由废生物质衍生的醛合成含氧燃料添加剂的实验和DFT研究

在本文中，我们报告了使用质子离子液体（PIL）催化剂从生物质衍生的5-HMF和1,3-丙二醇中合成绿色燃料添加剂的方式，更可持续，更可持续。合成的PIL催化剂使用诸如¹ H NMR，¹³ C NMR和UV-可见光谱的光谱技术来表征。PIL催化剂[IL-SO ₃ H] [CF ₃ SO ₃]在2.5小时内得到99.2％的5-HMF转化率和86.8％的5-HMF环状缩醛产率。用活性最高的催化剂优化了5-HMF转化反应的时间，温度和摩尔比。此外，对PIL催化剂进行了理论DFT计算，以计算揭示催化剂活性的离子对相互作用能。从DFT计算中，可以确定PIL离子对的相互作用和离解能。此外，使用DFT研究了PIL的化学势（μ）和化学硬度（η）的值。实验确定的催化剂哈米特酸度值与理论DFT研究非常吻合。

更新日期：2020-03-23

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