Journal of Physical Chemistry A, ( ISI ), Volume (121), No (22), Year (2017-5) , Pages (4352-4362)

Title : ( A Computational Exploration of H2S and CO2 Capture by Ionic Liquids Based on α‑Amino Acid Anion and N7,N9‑Dimethyladeninium Cation )

Authors: badralsadat seyedhosseini , Mohammad Izadyar , Mohammad Reza Housaindokht ,

Access to full-text not allowed by authors

Citation: BibTeX | EndNote

Hydrogen sulfide (H2S) and carbon dioxide (CO2) adsorption on a series of the aliphatic amino acid ionic liquids (AAILs) composed of N7,N9- dimethyladeninium cation with amino acid anions (AA= Gly, Ala, Val, Leu and Ile) as the functionalized ILs with dual groups of amine have been investigated. Based on the obtained data, the possible sites of H2S adsorption are twice as CO2 on the ionic liquids and also the average adsorption energy of H2S (∆E=-51.5 kJ.mol-1) in the most stable region of adsorption is twice greater than that of CO2 (∆E=-25.5 kJ.mol-1). An increase in the length of the side chain of the amino acids increases the interaction energy of the H2S and CO2 capture (on the amine group of the [AA]- anions). Quantum theory of atoms in molecules analysis confirmed the non-covalent nature of the N…C bond formed between CO2 and N atom in both of the amine groups and S-H…O and S-H…N bond critical points of H2S on [dMA][AA]. Natural bond orbital analysis indicates that charge transfer in H2S adsorption is more important than CO2 capture. Finally, a correlation between the adsorption energy and the sum of stability energies (∑E(2)) in the most stable region has been obtained and discussed.

Keywords

, CO2 capture, H2S adsorption, Ionic liquid, Amino acid,
برای دانلود از شناسه و رمز عبور پرتال پویا استفاده کنید.

@article{paperid:1062897,
author = {Seyedhosseini, Badralsadat and Izadyar, Mohammad and Housaindokht, Mohammad Reza},
title = {A Computational Exploration of H2S and CO2 Capture by Ionic Liquids Based on α‑Amino Acid Anion and N7,N9‑Dimethyladeninium Cation},
journal = {Journal of Physical Chemistry A},
year = {2017},
volume = {121},
number = {22},
month = {May},
issn = {1089-5639},
pages = {4352--4362},
numpages = {10},
keywords = {CO2 capture; H2S adsorption; Ionic liquid; Amino acid; DFT},
}

[Download]

%0 Journal Article
%T A Computational Exploration of H2S and CO2 Capture by Ionic Liquids Based on α‑Amino Acid Anion and N7,N9‑Dimethyladeninium Cation
%A Seyedhosseini, Badralsadat
%A Izadyar, Mohammad
%A Housaindokht, Mohammad Reza
%J Journal of Physical Chemistry A
%@ 1089-5639
%D 2017

[Download]