Molecular modeling and experimental insights for the dehydrogenation of ethylene diamine bisborane using hydrogen sulfate based ionic liquid

被引：10

作者：

Kundu, Debashis ^{[1
]}

Chakma, Sankar ^{[2
]}

Saikrishnan, Sainiwetha ^{[3
]}

Pugazhenthi, Gopal ^{[1
]}

Banerjee, Tamal ^{[1
]}

机构：

[1] Indian Inst Technol Guwahati, Dept Chem Engn, Gauhati 781039, Assam, India

[2] Indian Inst Sci Educ & Res Bhopal, Dept Chem Engn, Bhopal 462066, Madhya Pradesh, India

[3] Sri Sivasubramaniya Nadar Coll Engn Kalavakkam, Dept Chem Engn, Chennai 603110, Tamil Nadu, India

来源：

JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY | 2019年 / 70卷

关键词：

Ethylene diamine bisborane; Hydrogen sulfate ionic liquid; Boron NMR; Interaction energy; Natural bond orbital; THERMAL DEHYDROGENATION; CORRELATION-ENERGY; AMMONIA BORANE; DECOMPOSITION; TRANSPORT; STORAGE;

D O I：

10.1016/j.jiec.2018.11.010

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Dehydrogenation of ethylene diamine bisborane (EDAB) is carried out in 1-ethyl-3-methylimidazolium hydrogen sulfate ([EMIM][HSO4]) and 1-butyl-3-methylimidazolium hydrogen sulfate ([BMIM][HSO4]) ionic liquids (ILs) at 40-100 degrees C and 4 x 10(-2) mbargauge pressure. Within 30 min, 3.90 and 3.92 cumulative equivalent hydrogen generation are measured in EDAB/EMIM][HSO4] and EDAB/[BMIM] [HSO4] respectively at 100 degrees C. NMR characterization elucidates the intermediate and product formation during dehydrogenation along with the structural integrity of ILs. The EDAB/[EMIM][HSO4] complex is proved to be more stable with an overall interaction energy of -471.29 KJ mol(-1) when compared to EDAB/[BMIM][HSO4]. Hydrogen bond interactions are further calculated by natural bond orbital analysis. (C) 2018 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved.

引用

页码：472 / 483

页数：12

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